HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=108",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=106",
"results": [
{
"id": "mp-706053",
"created_at": "2022-09-04T14:46:16.607736Z",
"structure_string": "H64 N16 O16 F16\n1.0\n6.541875 0.000000 0.000000\n0.000000 9.920678 0.000000\n0.000000 0.000000 13.631798\nH N O F\n64 16 16 16\ndirect\n0.202660 0.414810 0.686106 H\n0.702660 0.585190 0.813894 H\n0.797340 0.085190 0.186106 H\n0.297340 0.914810 0.313894 H\n0.797340 0.585190 0.313894 H\n0.297340 0.414810 0.186106 H\n0.202660 0.914810 0.813894 H\n0.702660 0.085190 0.686106 H\n0.981220 0.509520 0.659313 H\n0.481220 0.490480 0.840687 H\n0.018780 0.990480 0.159313 H\n0.518780 0.009520 0.340687 H\n0.018780 0.490480 0.340687 H\n0.518780 0.509520 0.159313 H\n0.981220 0.009520 0.840687 H\n0.481220 0.990480 0.659313 H\n0.102114 0.526788 0.768700 H\n0.602114 0.473212 0.731300 H\n0.897886 0.973212 0.268700 H\n0.397886 0.026788 0.231300 H\n0.897886 0.473212 0.231300 H\n0.397886 0.526788 0.268700 H\n0.102114 0.026788 0.731300 H\n0.602114 0.973212 0.768700 H\n0.934034 0.279953 0.710315 H\n0.434034 0.720047 0.789685 H\n0.065966 0.220047 0.210315 H\n0.565966 0.779953 0.289685 H\n0.065966 0.720047 0.289685 H\n0.565966 0.279953 0.210315 H\n0.934034 0.779953 0.789685 H\n0.434034 0.220047 0.710315 H\n0.035962 0.179344 0.542531 H\n0.535962 0.820656 0.957469 H\n0.964038 0.320656 0.042531 H\n0.464038 0.679344 0.457469 H\n0.964038 0.820656 0.457469 H\n0.464038 0.179344 0.042531 H\n0.035962 0.679344 0.957469 H\n0.535962 0.320656 0.542531 H\n0.123841 0.283706 0.448563 H\n0.623841 0.716294 0.051437 H\n0.876159 0.216294 0.948563 H\n0.376159 0.783706 0.551437 H\n0.876159 0.716294 0.551437 H\n0.376159 0.283706 0.948563 H\n0.123841 0.783706 0.051437 H\n0.623841 0.216294 0.448563 H\n0.992750 0.139933 0.422391 H\n0.492750 0.860067 0.077609 H\n0.007250 0.360067 0.922391 H\n0.507250 0.639933 0.577609 H\n0.007250 0.860067 0.577609 H\n0.507250 0.139933 0.922391 H\n0.992750 0.639933 0.077609 H\n0.492750 0.360067 0.422391 H\n0.281236 0.039628 0.516029 H\n0.781236 0.960372 0.983971 H\n0.718764 0.460372 0.016029 H\n0.218764 0.539628 0.483971 H\n0.718764 0.960372 0.483971 H\n0.218764 0.039628 0.016029 H\n0.281236 0.539628 0.983971 H\n0.781236 0.460372 0.516029 H\n0.066959 0.458741 0.713441 N\n0.566959 0.541259 0.786559 N\n0.933041 0.041259 0.213441 N\n0.433041 0.958741 0.286559 N\n0.933041 0.541259 0.286559 N\n0.433041 0.458741 0.213441 N\n0.066959 0.958741 0.786559 N\n0.566959 0.041259 0.713441 N\n0.096667 0.183522 0.470631 N\n0.596667 0.816478 0.029369 N\n0.903333 0.316478 0.970631 N\n0.403333 0.683522 0.529369 N\n0.903333 0.816478 0.529369 N\n0.403333 0.183522 0.970631 N\n0.096667 0.683522 0.029369 N\n0.596667 0.316478 0.470631 N\n0.938940 0.361072 0.758359 O\n0.438940 0.638928 0.741641 O\n0.061060 0.138928 0.258359 O\n0.561060 0.861072 0.241641 O\n0.061060 0.638928 0.241641 O\n0.561060 0.361072 0.258359 O\n0.938940 0.861072 0.741641 O\n0.438940 0.138928 0.758359 O\n0.287946 0.116511 0.464930 O\n0.787946 0.883489 0.035070 O\n0.712054 0.383489 0.964930 O\n0.212054 0.616511 0.535070 O\n0.712054 0.883489 0.535070 O\n0.212054 0.116511 0.964930 O\n0.287946 0.616511 0.035070 O\n0.787946 0.383489 0.464930 O\n0.921791 0.160800 0.649746 F\n0.421791 0.839200 0.850254 F\n0.078209 0.339200 0.149746 F\n0.578209 0.660800 0.350254 F\n0.078209 0.839200 0.350254 F\n0.578209 0.160800 0.149746 F\n0.921791 0.660800 0.850254 F\n0.421791 0.339200 0.649746 F\n0.282922 0.933918 0.590144 F\n0.782922 0.066082 0.909856 F\n0.717078 0.566082 0.090144 F\n0.217078 0.433918 0.409856 F\n0.717078 0.066082 0.409856 F\n0.217078 0.933918 0.090144 F\n0.282922 0.433918 0.909856 F\n0.782922 0.566082 0.590144 F\n",
"nsites": 112,
"nelements": 4,
"elements": [
"H",
"N",
"O",
"F"
],
"chemical_system": "F-H-N-O",
"density": 1.5927413680123301,
"density_atomic": 0.12659637945668714,
"volume": 884.7014462867711,
"volume_molar": 4.756961285816532,
"formula_full": "H64 N16 O16 F16",
"formula_reduced": "H4NOF",
"formula_anonymous": "ABCD4",
"energy": -571.31883513,
"energy_per_atom": -5.101061027946429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -547.15883513,
"band_gap": 5.7965,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.401000Z",
"spacegroup": 61
},
{
"id": "mp-567262",
"created_at": "2022-09-04T14:46:13.717493Z",
"structure_string": "Ni2 C2 N4\n1.0\n1.565111 -2.710851 0.000000\n1.565111 2.710851 0.000000\n0.000000 0.000000 9.289736\nNi C N\n2 2 4\ndirect\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.666667 0.333333 0.250000 C\n0.333333 0.666667 0.750000 C\n0.666667 0.333333 0.383299 N\n0.333333 0.666667 0.616701 N\n0.333333 0.666667 0.883299 N\n0.666667 0.333333 0.116701 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ni",
"C",
"N"
],
"chemical_system": "C-N-Ni",
"density": 4.159001551282713,
"density_atomic": 0.10148592811421785,
"volume": 78.82866273830949,
"volume_molar": 5.933966286658335,
"formula_full": "Ni2 C2 N4",
"formula_reduced": "NiCN2",
"formula_anonymous": "ABC2",
"energy": -62.283539270000006,
"energy_per_atom": -7.785442408750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.83953927,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2062785,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.971000Z",
"spacegroup": 194
},
{
"id": "mp-624299",
"created_at": "2022-09-04T14:46:10.852606Z",
"structure_string": "Cu28 S16\n1.0\n7.829349 0.000000 0.000000\n0.000000 7.873055 0.000000\n0.000000 0.000000 10.889316\nCu S\n28 16\ndirect\n0.520851 0.750000 0.152337 Cu\n0.979149 0.250000 0.652337 Cu\n0.419348 0.750000 0.829557 Cu\n0.518017 0.750000 0.408528 Cu\n0.264935 0.085417 0.159557 Cu\n0.020851 0.750000 0.347663 Cu\n0.326982 0.023222 0.426025 Cu\n0.826982 0.476778 0.073975 Cu\n0.735065 0.914583 0.840443 Cu\n0.235065 0.585417 0.659557 Cu\n0.481983 0.250000 0.591472 Cu\n0.673018 0.523222 0.573975 Cu\n0.735065 0.585417 0.840443 Cu\n0.018017 0.750000 0.091472 Cu\n0.173018 0.976778 0.926025 Cu\n0.235065 0.914583 0.659557 Cu\n0.919348 0.750000 0.670443 Cu\n0.326982 0.476778 0.426025 Cu\n0.826982 0.023222 0.073975 Cu\n0.479149 0.250000 0.847663 Cu\n0.580652 0.250000 0.170443 Cu\n0.764935 0.085417 0.340443 Cu\n0.264935 0.414583 0.159557 Cu\n0.764935 0.414583 0.340443 Cu\n0.673018 0.976778 0.573975 Cu\n0.981983 0.250000 0.908528 Cu\n0.173018 0.523222 0.926025 Cu\n0.080652 0.250000 0.329557 Cu\n0.212001 0.250000 0.515675 S\n0.001340 0.997917 0.237732 S\n0.787999 0.750000 0.484325 S\n0.501340 0.502083 0.262268 S\n0.498660 0.497917 0.737732 S\n0.744653 0.750000 0.015869 S\n0.998660 0.002083 0.762268 S\n0.244653 0.750000 0.484131 S\n0.998660 0.497917 0.762268 S\n0.501340 0.997917 0.262268 S\n0.255347 0.250000 0.984131 S\n0.001340 0.502083 0.237732 S\n0.287999 0.750000 0.015675 S\n0.498660 0.002083 0.737732 S\n0.755347 0.250000 0.515869 S\n0.712001 0.250000 0.984325 S\n",
"nsites": 44,
"nelements": 2,
"elements": [
"Cu",
"S"
],
"chemical_system": "Cu-S",
"density": 5.670956524416504,
"density_atomic": 0.06555157602270946,
"volume": 671.2271873487343,
"volume_molar": 9.186874100347659,
"formula_full": "Cu28 S16",
"formula_reduced": "Cu7S4",
"formula_anonymous": "A4B7",
"energy": -195.61081609,
"energy_per_atom": -4.445700365681818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.56281609,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015527,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.073000Z",
"spacegroup": 62
},
{
"id": "mp-698413",
"created_at": "2022-09-04T14:46:17.651254Z",
"structure_string": "Cu4 H32 C8 N4 Cl12\n1.0\n4.386695 8.915208 0.000000\n-4.386695 8.915208 0.000000\n0.000000 6.974303 9.947999\nCu H C N Cl\n4 32 8 4 12\ndirect\n0.581573 0.349345 0.921027 Cu\n0.650655 0.418427 0.578973 Cu\n0.418427 0.650655 0.078973 Cu\n0.349345 0.581573 0.421027 Cu\n0.766968 0.956219 0.842923 H\n0.043781 0.233032 0.657077 H\n0.233032 0.043781 0.157077 H\n0.956219 0.766968 0.342923 H\n0.886689 0.948459 0.689903 H\n0.051541 0.113311 0.810097 H\n0.113311 0.051541 0.310097 H\n0.948459 0.886689 0.189903 H\n0.916411 0.636604 0.934665 H\n0.363396 0.083589 0.565335 H\n0.083589 0.363396 0.065335 H\n0.636604 0.916411 0.434665 H\n0.062333 0.734353 0.837095 H\n0.265647 0.937667 0.662905 H\n0.937667 0.265647 0.162905 H\n0.734353 0.062333 0.337095 H\n0.051509 0.624820 0.765727 H\n0.375180 0.948491 0.734273 H\n0.948491 0.375180 0.234273 H\n0.624820 0.051509 0.265727 H\n0.764996 0.770482 0.713648 H\n0.229518 0.235004 0.786352 H\n0.235004 0.229518 0.286352 H\n0.770482 0.764996 0.213648 H\n0.620220 0.000102 0.708098 H\n0.999898 0.379780 0.791902 H\n0.379780 0.999898 0.291902 H\n0.000102 0.620220 0.208098 H\n0.610407 0.830011 0.866142 H\n0.169989 0.389593 0.633858 H\n0.389593 0.169989 0.133858 H\n0.830011 0.610407 0.366142 H\n0.974900 0.705019 0.833732 C\n0.294981 0.025100 0.666268 C\n0.025100 0.294981 0.166268 C\n0.705019 0.974900 0.333732 C\n0.697434 0.867046 0.766747 C\n0.132954 0.302566 0.733253 C\n0.302566 0.132954 0.233253 C\n0.867046 0.697434 0.266747 C\n0.830460 0.877429 0.781572 N\n0.122571 0.169540 0.718428 N\n0.169540 0.122571 0.218428 N\n0.877429 0.830460 0.281572 N\n0.462429 0.297061 0.839350 Cl\n0.702939 0.537571 0.660650 Cl\n0.537571 0.702939 0.160650 Cl\n0.297061 0.462429 0.339350 Cl\n0.316035 0.586460 0.986662 Cl\n0.413540 0.683965 0.513338 Cl\n0.683965 0.413540 0.013338 Cl\n0.586460 0.316035 0.486662 Cl\n0.805263 0.064084 0.951646 Cl\n0.935916 0.194737 0.548354 Cl\n0.194737 0.935916 0.048354 Cl\n0.064084 0.805263 0.451646 Cl\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-N",
"density": 1.8438322023571017,
"density_atomic": 0.07711104736906886,
"volume": 778.098625905417,
"volume_molar": 7.809699083941672,
"formula_full": "Cu4 H32 C8 N4 Cl12",
"formula_reduced": "CuH8C2NCl3",
"formula_anonymous": "ABC2D3E8",
"energy": -285.16509184,
"energy_per_atom": -4.752751530666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.35309184,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0011079,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.562000Z",
"spacegroup": 15
},
{
"id": "mp-1198499",
"created_at": "2022-09-04T14:46:16.805020Z",
"structure_string": "Co4 As8 S16 O32 F48\n1.0\n14.011714 0.000000 0.000000\n0.000000 8.819089 0.000000\n0.000000 2.336319 15.165101\nCo As S O F\n4 8 16 32 48\ndirect\n0.813039 0.225588 0.257272 Co\n0.313039 0.774412 0.242728 Co\n0.186961 0.774412 0.742728 Co\n0.686961 0.225588 0.757272 Co\n0.613945 0.410300 0.368378 As\n0.113945 0.589700 0.131622 As\n0.386055 0.589700 0.631622 As\n0.886055 0.410300 0.868378 As\n0.646952 0.036292 0.109272 As\n0.146952 0.963708 0.390728 As\n0.353048 0.963708 0.890728 As\n0.853048 0.036292 0.609272 As\n0.798673 0.575194 0.112631 S\n0.298673 0.424806 0.387369 S\n0.201327 0.424806 0.887369 S\n0.701327 0.575194 0.612631 S\n0.973861 0.374582 0.393072 S\n0.473861 0.625418 0.106928 S\n0.026139 0.625418 0.606928 S\n0.526139 0.374582 0.893072 S\n0.827674 0.846522 0.342889 S\n0.327674 0.153478 0.157111 S\n0.172326 0.153478 0.657111 S\n0.672326 0.846522 0.842889 S\n0.967748 0.091050 0.105390 S\n0.467748 0.908950 0.394610 S\n0.032252 0.908950 0.894610 S\n0.532252 0.091050 0.605390 S\n0.814728 0.442195 0.180248 O\n0.314728 0.557805 0.319752 O\n0.185272 0.557805 0.819752 O\n0.685272 0.442195 0.680248 O\n0.707971 0.586458 0.068154 O\n0.207971 0.413542 0.431846 O\n0.292029 0.413542 0.931846 O\n0.792029 0.586458 0.568154 O\n0.922655 0.286832 0.334190 O\n0.422655 0.713168 0.165810 O\n0.077345 0.713168 0.665810 O\n0.577345 0.286832 0.834190 O\n0.931567 0.516826 0.408400 O\n0.431567 0.483174 0.091600 O\n0.068433 0.483174 0.591600 O\n0.568433 0.516826 0.908400 O\n0.810655 0.011702 0.337583 O\n0.310655 0.988298 0.162417 O\n0.189345 0.988298 0.662417 O\n0.689345 0.011702 0.837583 O\n0.857135 0.792629 0.262996 O\n0.357135 0.207371 0.237004 O\n0.142865 0.207371 0.737004 O\n0.642865 0.792629 0.762996 O\n0.920690 0.157543 0.175755 O\n0.420690 0.842457 0.324245 O\n0.079310 0.842457 0.824245 O\n0.579310 0.157543 0.675755 O\n0.067569 0.124814 0.092195 O\n0.567569 0.875186 0.407805 O\n0.932431 0.875186 0.907805 O\n0.432431 0.124814 0.592195 O\n0.714255 0.286359 0.344820 F\n0.214255 0.713641 0.155180 F\n0.285745 0.713641 0.655180 F\n0.785745 0.286359 0.844820 F\n0.641532 0.361235 0.481867 F\n0.141532 0.638765 0.018133 F\n0.358468 0.638765 0.518133 F\n0.858468 0.361235 0.981867 F\n0.518650 0.526816 0.391265 F\n0.018650 0.473184 0.108735 F\n0.481350 0.473184 0.608735 F\n0.981350 0.526816 0.891265 F\n0.695379 0.563896 0.360584 F\n0.195379 0.436104 0.139416 F\n0.304621 0.436104 0.639416 F\n0.804621 0.563896 0.860584 F\n0.539469 0.247034 0.376888 F\n0.039469 0.752966 0.123112 F\n0.460531 0.752966 0.623112 F\n0.960531 0.247034 0.876888 F\n0.592437 0.449864 0.253703 F\n0.092437 0.550136 0.246297 F\n0.407563 0.550136 0.746297 F\n0.907563 0.449864 0.753703 F\n0.642877 0.200486 0.027908 F\n0.142877 0.799514 0.472092 F\n0.357123 0.799514 0.972092 F\n0.857123 0.200486 0.527908 F\n0.704665 0.157764 0.183284 F\n0.204665 0.842236 0.316716 F\n0.295335 0.842236 0.816716 F\n0.795335 0.157764 0.683284 F\n0.653819 0.881678 0.196660 F\n0.153819 0.118322 0.303340 F\n0.346181 0.118322 0.803340 F\n0.846181 0.881678 0.696660 F\n0.593518 0.921359 0.039047 F\n0.093518 0.078641 0.460953 F\n0.406482 0.078641 0.960953 F\n0.906482 0.921359 0.539047 F\n0.762443 0.992812 0.074349 F\n0.262443 0.007188 0.425651 F\n0.237557 0.007188 0.925651 F\n0.737557 0.992812 0.574349 F\n0.535995 0.088874 0.150131 F\n0.035995 0.911126 0.349869 F\n0.464005 0.911126 0.849869 F\n0.964005 0.088874 0.650131 F\n",
"nsites": 108,
"nelements": 5,
"elements": [
"Co",
"As",
"S",
"O",
"F"
],
"chemical_system": "As-Co-F-O-S",
"density": 2.45634756799868,
"density_atomic": 0.05763196917662394,
"volume": 1873.9599139674337,
"volume_molar": 10.449305907879054,
"formula_full": "Co4 As8 S16 O32 F48",
"formula_reduced": "CoAs2S4(O2F3)4",
"formula_anonymous": "AB2C4D8E12",
"energy": -598.09987367,
"energy_per_atom": -5.537961793240741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -547.38787367,
"band_gap": 2.5374000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0146091,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.791000Z",
"spacegroup": 14
},
{
"id": "mp-23723",
"created_at": "2022-09-04T14:46:16.815064Z",
"structure_string": "K4 Ca2 H4 S4 O18\n1.0\n7.212848 0.000000 0.000000\n0.000000 6.334978 0.000000\n0.000000 2.335697 9.646647\nK Ca H S O\n4 2 4 4 18\ndirect\n0.505011 0.815378 0.334393 K\n0.005011 0.184622 0.665607 K\n0.494989 0.184622 0.665607 K\n0.994989 0.815378 0.334393 K\n0.750000 0.664765 0.968277 Ca\n0.250000 0.335235 0.031723 Ca\n0.139239 0.589682 0.751492 H\n0.639239 0.410318 0.248508 H\n0.860761 0.410318 0.248508 H\n0.360761 0.589682 0.751492 H\n0.750000 0.719300 0.640745 S\n0.250000 0.280700 0.359255 S\n0.750000 0.159702 0.991911 S\n0.250000 0.840298 0.008089 S\n0.750000 0.503962 0.222761 O\n0.250000 0.496038 0.777239 O\n0.415647 0.695596 0.017229 O\n0.915647 0.304404 0.982771 O\n0.584353 0.304404 0.982771 O\n0.084353 0.695596 0.017229 O\n0.250000 0.014725 0.879363 O\n0.750000 0.985275 0.120637 O\n0.250000 0.069478 0.464985 O\n0.750000 0.930522 0.535015 O\n0.250000 0.463094 0.430171 O\n0.750000 0.536906 0.569829 O\n0.083788 0.291986 0.266697 O\n0.583788 0.708014 0.733303 O\n0.916212 0.708014 0.733303 O\n0.416212 0.291986 0.266697 O\n0.250000 0.945959 0.128155 O\n0.750000 0.054041 0.871845 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
"K",
"Ca",
"H",
"S",
"O"
],
"chemical_system": "Ca-H-K-O-S",
"density": 2.474422783903009,
"density_atomic": 0.07259750586149484,
"volume": 440.7864928727883,
"volume_molar": 8.295244703708338,
"formula_full": "K4 Ca2 H4 S4 O18",
"formula_reduced": "K2CaH2S2O9",
"formula_anonymous": "AB2C2D2E9",
"energy": -199.28145831,
"energy_per_atom": -6.2275455721875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.91545831,
"band_gap": 5.3836,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002691,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.749000Z",
"spacegroup": 11
},
{
"id": "mp-1189736",
"created_at": "2022-09-04T14:46:13.674406Z",
"structure_string": "Er4 Ni4 O12\n1.0\n5.559041 0.000000 0.000000\n0.000000 5.181402 0.000000\n0.000000 5.187244 7.425960\nEr Ni O\n4 4 12\ndirect\n0.575899 0.728180 0.751166 Er\n0.924101 0.728180 0.251166 Er\n0.424101 0.271820 0.248834 Er\n0.075899 0.271820 0.748834 Er\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.964505 0.863012 0.744987 O\n0.535495 0.863012 0.244987 O\n0.035495 0.136988 0.255013 O\n0.464505 0.136988 0.755013 O\n0.811305 0.646018 0.551685 O\n0.688695 0.646018 0.051685 O\n0.188695 0.353982 0.448315 O\n0.311305 0.353982 0.948315 O\n0.701646 0.243382 0.443463 O\n0.798354 0.243382 0.943463 O\n0.298354 0.756618 0.556537 O\n0.201646 0.756618 0.056537 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Er",
"Ni",
"O"
],
"chemical_system": "Er-Ni-O",
"density": 8.507100699687618,
"density_atomic": 0.09350400745739859,
"volume": 213.8945756855631,
"volume_molar": 6.440516212894672,
"formula_full": "Er4 Ni4 O12",
"formula_reduced": "ErNiO3",
"formula_anonymous": "ABC3",
"energy": -151.08657707999998,
"energy_per_atom": -7.5543288539999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.67857708,
"band_gap": 0.3404000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001758,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.547000Z",
"spacegroup": 14
},
{
"id": "mp-704975",
"created_at": "2022-09-04T14:46:11.776293Z",
"structure_string": "Cs10 Ce2 Ni4 N24 O48\n1.0\n11.306797 0.000000 0.000000\n0.000000 11.306797 0.000000\n0.000000 0.000000 11.306797\nCs Ce Ni N O\n10 2 4 24 48\ndirect\n0.250000 0.250000 0.750000 Cs\n0.250000 0.750000 0.250000 Cs\n0.000000 0.500000 0.500000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.000000 0.500000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.000000 Cs\n0.000000 0.500000 0.000000 Cs\n0.750000 0.250000 0.250000 Cs\n0.000000 0.000000 0.500000 Cs\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ce\n0.750000 0.750000 0.250000 Ni\n0.250000 0.750000 0.750000 Ni\n0.750000 0.250000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n0.257842 0.256692 0.435242 N\n0.564758 0.742158 0.256692 N\n0.435242 0.742158 0.743308 N\n0.256692 0.564758 0.742158 N\n0.742158 0.743308 0.435242 N\n0.756692 0.064758 0.757842 N\n0.064758 0.757842 0.756692 N\n0.564758 0.257842 0.743308 N\n0.256692 0.435242 0.257842 N\n0.757842 0.243308 0.935242 N\n0.743308 0.564758 0.257842 N\n0.242158 0.243308 0.064758 N\n0.257842 0.743308 0.564758 N\n0.756692 0.935242 0.242158 N\n0.435242 0.257842 0.256692 N\n0.243308 0.935242 0.757842 N\n0.243308 0.064758 0.242158 N\n0.935242 0.757842 0.243308 N\n0.743308 0.435242 0.742158 N\n0.742158 0.256692 0.564758 N\n0.242158 0.756692 0.935242 N\n0.757842 0.756692 0.064758 N\n0.935242 0.242158 0.756692 N\n0.064758 0.242158 0.243308 N\n0.253443 0.990450 0.662176 O\n0.753443 0.490450 0.837824 O\n0.162176 0.753443 0.509550 O\n0.009550 0.337824 0.253443 O\n0.662176 0.253443 0.990450 O\n0.992990 0.851353 0.216736 O\n0.148647 0.216736 0.007010 O\n0.716736 0.507010 0.351353 O\n0.337824 0.746557 0.990450 O\n0.783264 0.992990 0.148647 O\n0.837824 0.753443 0.490450 O\n0.148647 0.783264 0.992990 O\n0.509550 0.162176 0.753443 O\n0.648647 0.716736 0.492990 O\n0.783264 0.007010 0.851353 O\n0.662176 0.746557 0.009550 O\n0.648647 0.283264 0.507010 O\n0.990450 0.662176 0.253443 O\n0.837824 0.246557 0.509550 O\n0.851353 0.783264 0.007010 O\n0.283264 0.507010 0.648647 O\n0.990450 0.337824 0.746557 O\n0.992990 0.148647 0.783264 O\n0.509550 0.837824 0.246557 O\n0.753443 0.509550 0.162176 O\n0.007010 0.148647 0.216736 O\n0.162176 0.246557 0.490450 O\n0.746557 0.990450 0.337824 O\n0.337824 0.253443 0.009550 O\n0.283264 0.492990 0.351353 O\n0.507010 0.351353 0.716736 O\n0.351353 0.716736 0.507010 O\n0.009550 0.662176 0.746557 O\n0.492990 0.648647 0.716736 O\n0.490450 0.837824 0.753443 O\n0.253443 0.009550 0.337824 O\n0.507010 0.648647 0.283264 O\n0.490450 0.162176 0.246557 O\n0.746557 0.009550 0.662176 O\n0.246557 0.509550 0.837824 O\n0.851353 0.216736 0.992990 O\n0.007010 0.851353 0.783264 O\n0.216736 0.007010 0.148647 O\n0.351353 0.283264 0.492990 O\n0.246557 0.490450 0.162176 O\n0.716736 0.492990 0.648647 O\n0.492990 0.351353 0.283264 O\n0.216736 0.992990 0.851353 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Cs",
"Ce",
"Ni",
"N",
"O"
],
"chemical_system": "Ce-Cs-N-Ni-O",
"density": 3.386773035420328,
"density_atomic": 0.060878492141099624,
"volume": 1445.502293257201,
"volume_molar": 9.892066226020072,
"formula_full": "Cs10 Ce2 Ni4 N24 O48",
"formula_reduced": "Cs5CeNi2(NO2)12",
"formula_anonymous": "AB2C5D12E24",
"energy": -576.87628438,
"energy_per_atom": -6.5554123225000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -533.73628438,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.1245638,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.118000Z",
"spacegroup": 201
},
{
"id": "mp-5126",
"created_at": "2022-09-04T14:46:11.791179Z",
"structure_string": "Zn4 S4 O16\n1.0\n4.845778 0.000000 0.000000\n0.000000 6.834788 0.000000\n0.000000 0.000000 8.699361\nZn S O\n4 4 16\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.967619 0.750000 0.677692 S\n0.467619 0.250000 0.822308 S\n0.032381 0.250000 0.322308 S\n0.532381 0.750000 0.177692 S\n0.169711 0.430939 0.374582 O\n0.669711 0.569061 0.125418 O\n0.830289 0.930939 0.625418 O\n0.330289 0.069061 0.874582 O\n0.830289 0.569061 0.625418 O\n0.330289 0.430939 0.874582 O\n0.169711 0.069061 0.374582 O\n0.669711 0.930939 0.125418 O\n0.239764 0.750000 0.124207 O\n0.739764 0.250000 0.375793 O\n0.760236 0.250000 0.875793 O\n0.260236 0.750000 0.624207 O\n0.546180 0.750000 0.352145 O\n0.046180 0.250000 0.147855 O\n0.453820 0.250000 0.647855 O\n0.953820 0.750000 0.852145 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Zn",
"S",
"O"
],
"chemical_system": "O-S-Zn",
"density": 3.7224538487079144,
"density_atomic": 0.083298144282721,
"volume": 288.12166473411406,
"volume_molar": 7.2296217543098455,
"formula_full": "Zn4 S4 O16",
"formula_reduced": "ZnSO4",
"formula_anonymous": "ABC4",
"energy": -145.47017259,
"energy_per_atom": -6.06125719125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.47817259,
"band_gap": 3.8233,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028493,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.756000Z",
"spacegroup": 62
},
{
"id": "mp-504425",
"created_at": "2022-09-04T14:46:16.752722Z",
"structure_string": "Nb24 As8\n1.0\n10.375627 0.000000 0.000000\n0.000000 10.375627 0.000000\n0.000000 0.000000 5.241860\nNb As\n24 8\ndirect\n0.405918 0.915509 0.477494 Nb\n0.415509 0.094082 0.977494 Nb\n0.584491 0.905918 0.977494 Nb\n0.594082 0.084491 0.477494 Nb\n0.094082 0.584491 0.022506 Nb\n0.084491 0.405918 0.522506 Nb\n0.915509 0.594082 0.522506 Nb\n0.905918 0.415509 0.022506 Nb\n0.011493 0.851193 0.268065 Nb\n0.351193 0.488507 0.768065 Nb\n0.648807 0.511493 0.768065 Nb\n0.988507 0.148807 0.268065 Nb\n0.488507 0.648807 0.231935 Nb\n0.148807 0.011493 0.731935 Nb\n0.851193 0.988507 0.731935 Nb\n0.511493 0.351193 0.231935 Nb\n0.286554 0.806050 0.990987 Nb\n0.306050 0.213446 0.490987 Nb\n0.693950 0.786554 0.490987 Nb\n0.713446 0.193950 0.990987 Nb\n0.213446 0.693950 0.509013 Nb\n0.193950 0.286554 0.009013 Nb\n0.806050 0.713446 0.009013 Nb\n0.786554 0.306050 0.509013 Nb\n0.021237 0.793357 0.769892 As\n0.293357 0.478763 0.269892 As\n0.706643 0.521237 0.269892 As\n0.978763 0.206643 0.769892 As\n0.478763 0.706643 0.730108 As\n0.206643 0.021237 0.230108 As\n0.793357 0.978763 0.230108 As\n0.521237 0.293357 0.730108 As\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Nb",
"As"
],
"chemical_system": "As-Nb",
"density": 8.325057777430253,
"density_atomic": 0.056706893881223304,
"volume": 564.3052865322921,
"volume_molar": 10.619768334717486,
"formula_full": "Nb24 As8",
"formula_reduced": "Nb3As",
"formula_anonymous": "AB3",
"energy": -293.13685932,
"energy_per_atom": -9.16052685375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -293.13685932,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022918,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.935000Z",
"spacegroup": 86
},
{
"id": "mp-540721",
"created_at": "2022-09-04T14:46:16.835148Z",
"structure_string": "Na4 B20 H40 O52\n1.0\n8.211264 5.564799 0.000000\n-8.211264 5.564799 0.000000\n0.000000 5.099996 12.568739\nNa B H O\n4 20 40 52\ndirect\n0.844567 0.155433 0.750000 Na\n0.155433 0.844567 0.250000 Na\n0.376062 0.623938 0.750000 Na\n0.623938 0.376062 0.250000 Na\n0.830626 0.662856 0.822022 B\n0.337144 0.169374 0.677978 B\n0.169374 0.337144 0.177978 B\n0.662856 0.830626 0.322022 B\n0.979727 0.665210 0.950811 B\n0.334790 0.020273 0.549189 B\n0.020273 0.334790 0.049189 B\n0.665210 0.979727 0.450811 B\n0.706114 0.566218 0.019183 B\n0.433782 0.293886 0.480817 B\n0.293886 0.433782 0.980817 B\n0.566218 0.706114 0.519183 B\n0.865454 0.637749 0.640273 B\n0.362251 0.134546 0.859727 B\n0.134546 0.362251 0.359727 B\n0.637749 0.865454 0.140273 B\n0.891018 0.879899 0.663464 B\n0.120101 0.108982 0.836536 B\n0.108982 0.120101 0.336536 B\n0.879899 0.891018 0.163464 B\n0.209048 0.749333 0.907058 H\n0.250667 0.790952 0.592942 H\n0.790952 0.250667 0.092942 H\n0.749333 0.209048 0.407058 H\n0.478245 0.474236 0.096084 H\n0.525764 0.521755 0.403916 H\n0.521755 0.525764 0.903916 H\n0.474236 0.478245 0.596084 H\n0.815658 0.441518 0.599758 H\n0.558482 0.184342 0.900242 H\n0.184342 0.558482 0.400242 H\n0.441518 0.815658 0.099758 H\n0.958786 0.079368 0.546666 H\n0.920632 0.041214 0.953334 H\n0.041214 0.920632 0.453334 H\n0.079368 0.958786 0.046666 H\n0.776241 0.384233 0.822265 H\n0.615767 0.223759 0.677735 H\n0.223759 0.615767 0.177735 H\n0.384233 0.776241 0.322265 H\n0.801074 0.285524 0.919212 H\n0.714476 0.198926 0.580788 H\n0.198926 0.714476 0.080788 H\n0.285524 0.801074 0.419212 H\n0.101230 0.393734 0.564806 H\n0.606266 0.898770 0.935194 H\n0.898770 0.606266 0.435194 H\n0.393734 0.101230 0.064806 H\n0.139266 0.309981 0.661255 H\n0.690019 0.860734 0.838745 H\n0.860734 0.690019 0.338745 H\n0.309981 0.139266 0.161255 H\n0.093145 0.635111 0.750581 H\n0.364889 0.906855 0.749419 H\n0.906855 0.364889 0.249419 H\n0.635111 0.093145 0.250581 H\n0.126581 0.532153 0.677735 H\n0.467847 0.873419 0.822265 H\n0.873419 0.467847 0.322265 H\n0.532153 0.126581 0.177735 H\n0.115792 0.701453 0.972206 O\n0.298547 0.884208 0.527794 O\n0.884208 0.298547 0.027794 O\n0.701453 0.115792 0.472206 O\n0.846794 0.610159 0.036879 O\n0.389841 0.153206 0.463121 O\n0.153206 0.389841 0.963121 O\n0.610159 0.846794 0.536879 O\n0.580074 0.503472 0.108186 O\n0.496528 0.419926 0.391814 O\n0.419926 0.496528 0.891814 O\n0.503472 0.580074 0.608186 O\n0.972472 0.682249 0.849157 O\n0.317751 0.027528 0.650843 O\n0.027528 0.317751 0.150843 O\n0.682249 0.972472 0.349157 O\n0.694461 0.582395 0.918751 O\n0.417605 0.305539 0.581249 O\n0.305539 0.417605 0.081249 O\n0.582395 0.694461 0.418751 O\n0.816230 0.570596 0.748366 O\n0.429404 0.183770 0.751634 O\n0.183770 0.429404 0.251634 O\n0.570596 0.816230 0.248366 O\n0.835452 0.812268 0.771271 O\n0.187732 0.164548 0.728729 O\n0.164548 0.187732 0.228729 O\n0.812268 0.835452 0.271271 O\n0.865376 0.556721 0.570316 O\n0.443279 0.134624 0.929684 O\n0.134624 0.443279 0.429684 O\n0.556721 0.865376 0.070316 O\n0.919171 0.797288 0.595849 O\n0.202712 0.080829 0.904151 O\n0.080829 0.202712 0.404151 O\n0.797288 0.919171 0.095849 O\n0.914301 0.028459 0.624105 O\n0.971541 0.085699 0.875895 O\n0.085699 0.971541 0.375895 O\n0.028459 0.914301 0.124105 O\n0.750277 0.277564 0.863722 O\n0.722436 0.249723 0.636278 O\n0.249723 0.722436 0.136278 O\n0.277564 0.750277 0.363722 O\n0.084638 0.372363 0.642572 O\n0.627637 0.915362 0.857428 O\n0.915362 0.627637 0.357428 O\n0.372363 0.084638 0.142572 O\n0.171571 0.630030 0.694662 O\n0.369970 0.828429 0.805338 O\n0.828429 0.369970 0.305338 O\n0.630030 0.171571 0.194662 O\n",
"nsites": 116,
"nelements": 4,
"elements": [
"Na",
"B",
"H",
"O"
],
"chemical_system": "B-H-Na-O",
"density": 1.7065585261464844,
"density_atomic": 0.10098963163563458,
"volume": 1148.63276676285,
"volume_molar": 5.963127761201838,
"formula_full": "Na4 B20 H40 O52",
"formula_reduced": "NaB5H10O13",
"formula_anonymous": "AB5C10D13",
"energy": -767.16289887,
"energy_per_atom": -6.61347326612069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -731.43889887,
"band_gap": 5.6657,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.406000Z",
"spacegroup": 15
},
{
"id": "mp-17387",
"created_at": "2022-09-04T14:46:29.386728Z",
"structure_string": "Li4 V4 As4 O20\n1.0\n6.587919 0.000000 0.000000\n0.000000 7.633370 0.000000\n0.000000 0.000000 7.586741\nLi V As O\n4 4 4 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.750000 0.226212 0.331370 V\n0.250000 0.726211 0.168629 V\n0.750000 0.273788 0.831370 V\n0.250000 0.773788 0.668629 V\n0.750000 0.875490 0.625009 As\n0.750000 0.624509 0.125009 As\n0.250000 0.375490 0.874992 As\n0.250000 0.124510 0.374992 As\n0.750000 0.002725 0.813967 O\n0.954370 0.735750 0.627962 O\n0.454370 0.264250 0.372039 O\n0.045630 0.235750 0.872039 O\n0.545630 0.764250 0.127962 O\n0.045630 0.264250 0.372039 O\n0.545630 0.735750 0.627962 O\n0.954370 0.764250 0.127962 O\n0.750000 0.172027 0.114175 O\n0.250000 0.827974 0.885825 O\n0.250000 0.672026 0.385825 O\n0.750000 0.327973 0.614175 O\n0.454370 0.235750 0.872039 O\n0.250000 0.997276 0.186033 O\n0.250000 0.006097 0.564790 O\n0.750000 0.497276 0.313967 O\n0.250000 0.493902 0.064790 O\n0.750000 0.506097 0.935209 O\n0.750000 0.993902 0.435209 O\n0.250000 0.502725 0.686034 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"V",
"As",
"O"
],
"chemical_system": "As-Li-O-V",
"density": 3.7047860668865256,
"density_atomic": 0.08387454082967633,
"volume": 381.5222078530631,
"volume_molar": 7.17993887111601,
"formula_full": "Li4 V4 As4 O20",
"formula_reduced": "LiVAsO5",
"formula_anonymous": "ABCD5",
"energy": -231.49379901,
"energy_per_atom": -7.2341812190625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.95379901,
"band_gap": 1.6977999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9992274,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.933000Z",
"spacegroup": 62
}
]
}