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_stable&page=1761",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=1759",
"results": [
{
"id": "mp-755808",
"created_at": "2022-09-04T14:44:00.485410Z",
"structure_string": "Li4 Mn2 P4 O14\n1.0\n2.563259 4.813031 0.000000\n-2.563259 4.813031 0.000000\n0.000000 2.786562 11.449807\nLi Mn P O\n4 2 4 14\ndirect\n0.101144 0.630976 0.638404 Li\n0.369024 0.898856 0.861596 Li\n0.630976 0.101144 0.138404 Li\n0.898856 0.369024 0.361596 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.264732 0.665537 0.373958 P\n0.334463 0.735268 0.126042 P\n0.665537 0.264732 0.873958 P\n0.735268 0.334463 0.626042 P\n0.501390 0.272570 0.610707 O\n0.659732 0.592274 0.145254 O\n0.220833 0.004162 0.034150 O\n0.131172 0.868828 0.250000 O\n0.727430 0.498610 0.889293 O\n0.995838 0.779167 0.465850 O\n0.407726 0.340268 0.354746 O\n0.592274 0.659732 0.645254 O\n0.004162 0.220833 0.534150 O\n0.272570 0.501390 0.110707 O\n0.868828 0.131172 0.750000 O\n0.779167 0.995838 0.965850 O\n0.340268 0.407726 0.854746 O\n0.498610 0.727430 0.389293 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8537960815844006,
"density_atomic": 0.08495167181294211,
"volume": 282.51356904248325,
"volume_molar": 7.088901997432553,
"formula_full": "Li4 Mn2 P4 O14",
"formula_reduced": "Li2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -178.72089400000002,
"energy_per_atom": -7.446703916666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.766894,
"band_gap": 2.3365,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9983593,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.205000Z",
"spacegroup": 15
},
{
"id": "mp-1519753",
"created_at": "2022-09-04T14:44:00.517444Z",
"structure_string": "Sr2 Hf1 Zr1 O6\n1.0\n0.000000 -4.169807 -4.169807\n4.169807 0.000000 -4.169807\n4.169807 -4.169807 0.000000\nSr Hf Zr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.751916 0.248084 0.248084 O\n0.248084 0.751916 0.751916 O\n0.751916 0.248084 0.751916 O\n0.248084 0.751916 0.248084 O\n0.751916 0.751916 0.248084 O\n0.248084 0.248084 0.751916 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Hf",
"Zr",
"O"
],
"chemical_system": "Hf-O-Sr-Zr",
"density": 6.194819915218794,
"density_atomic": 0.06896395219449146,
"volume": 145.00329058575556,
"volume_molar": 8.732302265706027,
"formula_full": "Sr2 Hf1 Zr1 O6",
"formula_reduced": "Sr2HfZrO6",
"formula_anonymous": "ABC2D6",
"energy": -88.50695345,
"energy_per_atom": -8.850695345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.38495345,
"band_gap": 3.4242,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.028000Z",
"spacegroup": 225
},
{
"id": "mp-1001837",
"created_at": "2022-09-04T14:44:00.527675Z",
"structure_string": "Mo1 P1\n1.0\n0.000000 2.715255 2.715255\n2.715255 0.000000 2.715255\n2.715255 2.715255 0.000000\nMo P\n1 1\ndirect\n0.000000 0.000000 0.000000 Mo\n0.250000 0.250000 0.250000 P\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mo",
"P"
],
"chemical_system": "Mo-P",
"density": 5.263758469741812,
"density_atomic": 0.04995375433340622,
"volume": 40.03703078354041,
"volume_molar": 12.05543174954667,
"formula_full": "Mo1 P1",
"formula_reduced": "MoP",
"formula_anonymous": "AB",
"energy": -15.78168959,
"energy_per_atom": -7.890844795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.78168959,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9843977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.261000Z",
"spacegroup": 216
},
{
"id": "mp-1218960",
"created_at": "2022-09-04T14:44:00.534792Z",
"structure_string": "Sn4 Se2 S2\n1.0\n4.124219 0.000000 0.000000\n0.000000 4.485650 0.000000\n0.000000 0.000000 11.612570\nSn Se S\n4 2 2\ndirect\n0.000000 0.121339 0.617825 Sn\n0.000000 0.878661 0.117825 Sn\n0.500000 0.352544 0.376454 Sn\n0.500000 0.647456 0.876454 Sn\n0.000000 0.774163 0.355392 Se\n0.000000 0.225837 0.855392 Se\n0.500000 0.737370 0.650330 S\n0.500000 0.262630 0.150330 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sn",
"Se",
"S"
],
"chemical_system": "S-Se-Sn",
"density": 5.38663914109193,
"density_atomic": 0.03723870239744162,
"volume": 214.83025682843387,
"volume_molar": 16.17172557659725,
"formula_full": "Sn4 Se2 S2",
"formula_reduced": "Sn2SeS",
"formula_anonymous": "ABC2",
"energy": -36.6639495,
"energy_per_atom": -4.5829936875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.7139495,
"band_gap": 0.6523999999999992,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0072342,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.123000Z",
"spacegroup": 26
},
{
"id": "mp-707910",
"created_at": "2022-09-04T14:44:00.537991Z",
"structure_string": "H88 C40 O12\n1.0\n0.000000 9.324244 11.587787\n5.598698 0.000000 11.587787\n5.598698 9.324244 0.000000\nH C O\n88 40 12\ndirect\n0.997607 0.895657 0.503553 H\n0.603183 0.503553 0.895657 H\n0.746447 0.646817 0.252393 H\n0.354343 0.252393 0.646817 H\n0.048157 0.036987 0.340669 H\n0.574187 0.340669 0.036987 H\n0.909331 0.675813 0.201843 H\n0.213013 0.201843 0.675813 H\n0.905013 0.196767 0.494345 H\n0.403875 0.494345 0.196767 H\n0.755655 0.846125 0.344987 H\n0.053233 0.344987 0.846125 H\n0.155079 0.048135 0.446997 H\n0.349789 0.446997 0.048135 H\n0.803003 0.900211 0.094921 H\n0.201865 0.094921 0.900211 H\n0.190350 0.884134 0.462463 H\n0.463054 0.462463 0.884134 H\n0.787537 0.786946 0.059650 H\n0.365866 0.059650 0.786946 H\n0.890361 0.027987 0.876822 H\n0.204830 0.876822 0.027987 H\n0.373178 0.045170 0.359639 H\n0.222013 0.359639 0.045170 H\n0.034061 0.870794 0.719931 H\n0.375213 0.719931 0.870794 H\n0.530069 0.874787 0.215939 H\n0.379206 0.215939 0.874787 H\n0.784261 0.014624 0.771752 H\n0.429362 0.771752 0.014624 H\n0.478248 0.820638 0.465739 H\n0.235376 0.465739 0.820638 H\n0.742090 0.182250 0.761073 H\n0.314587 0.761073 0.182250 H\n0.488927 0.935413 0.507910 H\n0.067750 0.507910 0.935413 H\n0.682638 0.019355 0.679830 H\n0.618177 0.679830 0.019355 H\n0.570170 0.631823 0.567362 H\n0.230645 0.567362 0.631823 H\n0.846819 0.872222 0.510977 H\n0.769982 0.510977 0.872222 H\n0.739023 0.480018 0.403181 H\n0.377778 0.403181 0.480018 H\n0.677924 0.030917 0.516847 H\n0.774312 0.516847 0.030917 H\n0.733153 0.475688 0.572076 H\n0.219083 0.572076 0.475688 H\n0.700023 0.304321 0.512917 H\n0.482739 0.512917 0.304321 H\n0.737083 0.767261 0.549978 H\n0.945679 0.549978 0.767261 H\n0.587127 0.287398 0.677050 H\n0.448425 0.677050 0.287398 H\n0.572950 0.801575 0.662873 H\n0.962602 0.662873 0.801575 H\n0.598899 0.279247 0.507425 H\n0.614430 0.507425 0.279247 H\n0.742575 0.635570 0.651101 H\n0.970753 0.651101 0.635570 H\n0.965614 0.932855 0.291873 H\n0.809659 0.291873 0.932855 H\n0.958127 0.440341 0.284386 H\n0.317145 0.284386 0.440341 H\n0.237798 0.849874 0.662534 H\n0.249794 0.662534 0.849874 H\n0.587466 0.000206 0.012202 H\n0.400126 0.012202 0.000206 H\n0.197665 0.017108 0.654476 H\n0.130751 0.654476 0.017108 H\n0.595524 0.119249 0.052335 H\n0.232892 0.052335 0.119249 H\n0.095182 0.999488 0.829545 H\n0.075786 0.829545 0.999488 H\n0.420455 0.174214 0.154818 H\n0.250512 0.154818 0.174214 H\n0.957299 0.247966 0.673023 H\n0.121712 0.673023 0.247966 H\n0.576977 0.128288 0.292701 H\n0.002034 0.292701 0.128288 H\n0.088396 0.334046 0.547431 H\n0.030126 0.547431 0.334046 H\n0.702569 0.219874 0.161604 H\n0.915954 0.161604 0.219874 H\n0.988440 0.380520 0.491457 H\n0.139583 0.491457 0.380520 H\n0.758543 0.110417 0.261560 H\n0.869480 0.261560 0.110417 H\n0.908700 0.020103 0.543604 C\n0.527593 0.543604 0.020103 C\n0.706396 0.722407 0.341300 C\n0.229897 0.341300 0.722407 C\n0.988062 0.072807 0.463547 C\n0.475583 0.463547 0.072807 C\n0.786453 0.774417 0.261938 C\n0.177193 0.261938 0.774417 C\n0.100279 0.008214 0.503586 C\n0.387921 0.503586 0.008214 C\n0.746414 0.862079 0.149721 C\n0.241786 0.149721 0.862079 C\n0.028401 0.045815 0.674587 C\n0.251198 0.674587 0.045815 C\n0.575413 0.998802 0.221599 C\n0.204185 0.221599 0.998802 C\n0.947481 0.995026 0.753835 C\n0.303658 0.753835 0.995026 C\n0.496165 0.946342 0.302519 C\n0.254974 0.302519 0.946342 C\n0.834432 0.059050 0.715008 C\n0.391511 0.715008 0.059050 C\n0.534992 0.858489 0.415568 C\n0.190950 0.415568 0.858489 C\n0.798444 0.076375 0.501046 C\n0.624136 0.501046 0.076375 C\n0.748954 0.625864 0.451556 C\n0.173625 0.451556 0.625864 C\n0.748382 0.994843 0.556294 C\n0.700480 0.556294 0.994843 C\n0.693706 0.549520 0.501618 C\n0.255157 0.501618 0.549520 C\n0.662912 0.247043 0.554058 C\n0.535988 0.554058 0.247043 C\n0.695942 0.714012 0.587088 C\n0.002957 0.587088 0.714012 C\n0.147129 0.972996 0.707441 C\n0.172434 0.707441 0.972996 C\n0.542559 0.077566 0.102871 C\n0.277004 0.102871 0.077566 C\n0.875247 0.043550 0.336307 O\n0.744896 0.336307 0.043550 O\n0.913693 0.505104 0.374753 O\n0.206450 0.374753 0.505104 O\n0.913219 0.208371 0.735940 O\n0.142470 0.735940 0.208371 O\n0.514060 0.107530 0.336781 O\n0.041629 0.336781 0.107530 O\n0.033587 0.315324 0.549591 O\n0.101498 0.549591 0.315324 O\n0.700409 0.148502 0.216413 O\n0.934676 0.216413 0.148502 O\n",
"nsites": 140,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.044649947491322,
"density_atomic": 0.11571691977169045,
"volume": 1209.8490028616393,
"volume_molar": 5.204200709698882,
"formula_full": "H88 C40 O12",
"formula_reduced": "H22C10O3",
"formula_anonymous": "A3B10C22",
"energy": -782.96547251,
"energy_per_atom": -5.592610517928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -774.72147251,
"band_gap": 5.196,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019946,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.313000Z",
"spacegroup": 43
},
{
"id": "mp-695831",
"created_at": "2022-09-04T14:44:00.556312Z",
"structure_string": "Ca4 H16 N24 O8\n1.0\n6.181345 0.000000 0.000000\n0.000000 7.939714 0.000000\n0.000000 4.645947 11.242937\nCa H N O\n4 16 24 8\ndirect\n0.250515 0.322307 0.487616 Ca\n0.249485 0.322307 0.987616 Ca\n0.749485 0.677693 0.512384 Ca\n0.750515 0.677693 0.012384 Ca\n0.301281 0.576644 0.620863 H\n0.198719 0.576644 0.120863 H\n0.698719 0.423356 0.379137 H\n0.801281 0.423356 0.879137 H\n0.451943 0.411645 0.696401 H\n0.048057 0.411645 0.196401 H\n0.548057 0.588355 0.303599 H\n0.951943 0.588355 0.803599 H\n0.971557 0.314168 0.689657 H\n0.528443 0.314168 0.189657 H\n0.028443 0.685832 0.310343 H\n0.471557 0.685832 0.810343 H\n0.799468 0.277444 0.606400 H\n0.700532 0.277444 0.106400 H\n0.200532 0.722556 0.393600 H\n0.299468 0.722556 0.893600 H\n0.930450 0.299921 0.354236 N\n0.569550 0.299921 0.854236 N\n0.069550 0.700079 0.645764 N\n0.430450 0.700079 0.145764 N\n0.581717 0.140142 0.598831 N\n0.918283 0.140142 0.098831 N\n0.418283 0.859858 0.401169 N\n0.081717 0.859858 0.901169 N\n0.899740 0.141608 0.373734 N\n0.600260 0.141608 0.873734 N\n0.100260 0.858392 0.626266 N\n0.399740 0.858392 0.126266 N\n0.596352 0.979841 0.629796 N\n0.903648 0.979841 0.129796 N\n0.403648 0.020159 0.370204 N\n0.096352 0.020159 0.870204 N\n0.874910 0.987740 0.391145 N\n0.625090 0.987740 0.891145 N\n0.125090 0.012260 0.608855 N\n0.374910 0.012260 0.108855 N\n0.608093 0.819403 0.660540 N\n0.891907 0.819403 0.160540 N\n0.391907 0.180597 0.339460 N\n0.108093 0.180597 0.839460 N\n0.412243 0.489253 0.613144 O\n0.087757 0.489253 0.113144 O\n0.587757 0.510747 0.386856 O\n0.912243 0.510747 0.886856 O\n0.912379 0.368006 0.607761 O\n0.587621 0.368006 0.107761 O\n0.087621 0.631994 0.392239 O\n0.412379 0.631994 0.892239 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ca",
"H",
"N",
"O"
],
"chemical_system": "Ca-H-N-O",
"density": 1.9278136441474372,
"density_atomic": 0.09424009693581996,
"volume": 551.7821149463948,
"volume_molar": 6.390210702034018,
"formula_full": "Ca4 H16 N24 O8",
"formula_reduced": "CaH4(N3O)2",
"formula_anonymous": "AB2C4D6",
"energy": -339.27007093000003,
"energy_per_atom": -6.524424440961539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.91007093,
"band_gap": 3.9861,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033728,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.544000Z",
"spacegroup": 14
},
{
"id": "mp-9325",
"created_at": "2022-09-04T14:44:00.562176Z",
"structure_string": "Sr6 Mn2 N6\n1.0\n3.866886 -6.697644 0.000000\n3.866886 6.697644 0.000000\n0.000000 0.000000 5.268762\nSr Mn N\n6 2 6\ndirect\n0.639167 0.724542 0.750000 Sr\n0.914625 0.639167 0.250000 Sr\n0.724542 0.085375 0.250000 Sr\n0.275458 0.914625 0.750000 Sr\n0.085375 0.360833 0.750000 Sr\n0.360833 0.275458 0.250000 Sr\n0.333333 0.666667 0.250000 Mn\n0.666667 0.333333 0.750000 Mn\n0.879203 0.568693 0.750000 N\n0.310511 0.879203 0.250000 N\n0.568693 0.689489 0.250000 N\n0.431307 0.310511 0.750000 N\n0.689489 0.120797 0.750000 N\n0.120797 0.431307 0.250000 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"Mn",
"N"
],
"chemical_system": "Mn-N-Sr",
"density": 4.378649154142538,
"density_atomic": 0.0512986611273027,
"volume": 272.91160611887346,
"volume_molar": 11.739372193468096,
"formula_full": "Sr6 Mn2 N6",
"formula_reduced": "Sr3MnN3",
"formula_anonymous": "AB3C3",
"energy": -90.69322712,
"energy_per_atom": -6.478087651428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.52722712,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.087543,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.436000Z",
"spacegroup": 176
},
{
"id": "mp-1378846",
"created_at": "2022-09-04T14:44:00.571677Z",
"structure_string": "Mg4 Sn8 O16\n1.0\n3.102694 0.000000 0.000000\n0.000000 8.556441 0.000000\n0.000000 0.000000 14.587726\nMg Sn O\n4 8 16\ndirect\n0.250000 0.295574 0.779609 Mg\n0.750000 0.704426 0.220391 Mg\n0.250000 0.795574 0.720391 Mg\n0.750000 0.204426 0.279609 Mg\n0.750000 0.469498 0.598529 Sn\n0.250000 0.030502 0.098529 Sn\n0.750000 0.969498 0.901471 Sn\n0.250000 0.530502 0.401471 Sn\n0.250000 0.577248 0.904911 Sn\n0.750000 0.422752 0.095089 Sn\n0.250000 0.077248 0.595089 Sn\n0.750000 0.922752 0.404911 Sn\n0.750000 0.918131 0.655462 O\n0.250000 0.081869 0.344538 O\n0.750000 0.418131 0.844538 O\n0.250000 0.581869 0.155462 O\n0.750000 0.927043 0.170610 O\n0.250000 0.072957 0.829390 O\n0.750000 0.427043 0.329390 O\n0.250000 0.572957 0.670610 O\n0.750000 0.626579 0.483025 O\n0.250000 0.373421 0.516975 O\n0.750000 0.126579 0.016975 O\n0.250000 0.873421 0.983025 O\n0.250000 0.735282 0.321544 O\n0.750000 0.264718 0.678456 O\n0.750000 0.764718 0.821544 O\n0.250000 0.235282 0.178456 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Sn",
"O"
],
"chemical_system": "Mg-O-Sn",
"density": 5.586467522018506,
"density_atomic": 0.0723000051156198,
"volume": 387.2752146451901,
"volume_molar": 8.329378055187671,
"formula_full": "Mg4 Sn8 O16",
"formula_reduced": "Mg(SnO2)2",
"formula_anonymous": "AB2C4",
"energy": -176.13339926999998,
"energy_per_atom": -6.290478545357142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.14139927,
"band_gap": 0.9077000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018591,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.996000Z",
"spacegroup": 62
},
{
"id": "mp-19753",
"created_at": "2022-09-04T14:44:00.574636Z",
"structure_string": "Gd1 Si2 Pd2\n1.0\n-2.092997 2.092997 4.996925\n2.092997 -2.092997 4.996925\n2.092997 2.092997 -4.996925\nGd Si Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.617078 0.617078 0.000000 Si\n0.382922 0.382922 0.000000 Si\n0.250000 0.750000 0.500000 Pd\n0.750000 0.250000 0.500000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Gd",
"Si",
"Pd"
],
"chemical_system": "Gd-Pd-Si",
"density": 8.083969435680592,
"density_atomic": 0.057104452269888674,
"volume": 87.55884701194329,
"volume_molar": 10.545834029784558,
"formula_full": "Gd1 Si2 Pd2",
"formula_reduced": "Gd(SiPd)2",
"formula_anonymous": "AB2C2",
"energy": -39.85580528,
"energy_per_atom": -7.971161056,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.99780528,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9868009,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.173000Z",
"spacegroup": 139
},
{
"id": "mp-978513",
"created_at": "2022-09-04T14:44:00.576805Z",
"structure_string": "Sm1 Er1 Mg2\n1.0\n0.000000 3.804543 3.804543\n3.804543 0.000000 3.804543\n3.804543 3.804543 0.000000\nSm Er Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Er\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sm",
"Er",
"Mg"
],
"chemical_system": "Er-Mg-Sm",
"density": 5.521592372041263,
"density_atomic": 0.036318048538227045,
"volume": 110.13807627328177,
"volume_molar": 16.581674958832977,
"formula_full": "Sm1 Er1 Mg2",
"formula_reduced": "SmErMg2",
"formula_anonymous": "ABC2",
"energy": -12.82529586,
"energy_per_atom": -3.206323965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.82529586,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002744,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.092000Z",
"spacegroup": 225
},
{
"id": "mp-1247668",
"created_at": "2022-09-04T14:44:00.585626Z",
"structure_string": "Ca32 Mn28 Al4 O90\n1.0\n10.887831 0.003382 -0.076352\n0.005266 15.149936 0.002955\n-0.075171 0.002416 10.746709\nCa Mn Al O\n32 28 4 90\ndirect\n0.013340 0.116501 0.495613 Ca\n0.018158 0.115802 0.996952 Ca\n0.021522 0.627892 0.497638 Ca\n0.022128 0.626151 0.994589 Ca\n0.534360 0.124432 0.496045 Ca\n0.526184 0.124751 0.995074 Ca\n0.527427 0.632796 0.508220 Ca\n0.525685 0.625578 0.979236 Ca\n0.484288 0.372639 0.994871 Ca\n0.491071 0.371674 0.506406 Ca\n0.478917 0.873757 0.999761 Ca\n0.479047 0.873171 0.509093 Ca\n0.971454 0.380138 0.002115 Ca\n0.964299 0.382481 0.500420 Ca\n0.977839 0.874456 0.005316 Ca\n0.973803 0.873101 0.504357 Ca\n0.234182 0.379653 0.247354 Ca\n0.232028 0.389756 0.765765 Ca\n0.231497 0.876342 0.244916 Ca\n0.228637 0.873911 0.748370 Ca\n0.729731 0.367089 0.240676 Ca\n0.728355 0.375301 0.748121 Ca\n0.730158 0.875173 0.245244 Ca\n0.727028 0.875312 0.743484 Ca\n0.262530 0.124894 0.238388 Ca\n0.267631 0.116752 0.759253 Ca\n0.245811 0.633383 0.245150 Ca\n0.270337 0.628228 0.754340 Ca\n0.773062 0.120144 0.256934 Ca\n0.776525 0.122933 0.755717 Ca\n0.779771 0.626168 0.256508 Ca\n0.774627 0.626745 0.753679 Ca\n0.003816 0.001848 0.249459 Mn\n0.997326 0.997888 0.750268 Mn\n0.000795 0.497694 0.250178 Mn\n0.996443 0.499250 0.750250 Mn\n0.497550 0.000953 0.745687 Mn\n0.510075 0.489454 0.239513 Mn\n0.500377 0.499725 0.748139 Mn\n0.251111 0.001099 0.002553 Mn\n0.249772 0.500833 0.003148 Mn\n0.240304 0.497917 0.507850 Mn\n0.750265 0.998606 0.996984 Mn\n0.748087 0.999754 0.497861 Mn\n0.751850 0.501235 0.997813 Mn\n0.746756 0.501924 0.499813 Mn\n0.250745 0.242363 0.471949 Mn\n0.249770 0.751016 0.999228 Mn\n0.251324 0.750918 0.498339 Mn\n0.756049 0.246459 0.005988 Mn\n0.750859 0.249682 0.502628 Mn\n0.749828 0.750179 0.000255 Mn\n0.750400 0.750606 0.498342 Mn\n0.998024 0.249369 0.760993 Mn\n0.999602 0.752626 0.250387 Mn\n0.999718 0.750478 0.749688 Mn\n0.498870 0.245106 0.249568 Mn\n0.513662 0.245058 0.753771 Mn\n0.498804 0.760121 0.253693 Mn\n0.499604 0.751347 0.750368 Mn\n0.515086 0.000623 0.230283 Al\n0.228844 0.995109 0.513909 Al\n0.271499 0.246596 0.983281 Al\n0.982167 0.249224 0.269964 Al\n0.105614 0.769713 0.104764 O\n0.106033 0.770388 0.603372 O\n0.601509 0.269203 0.107337 O\n0.604672 0.266858 0.603910 O\n0.601309 0.766596 0.104677 O\n0.603984 0.767702 0.603775 O\n0.407674 0.224888 0.400992 O\n0.400242 0.230520 0.885550 O\n0.392989 0.718280 0.388836 O\n0.394285 0.731481 0.895486 O\n0.894850 0.232171 0.407373 O\n0.899994 0.230007 0.910464 O\n0.894824 0.730227 0.394312 O\n0.894700 0.729157 0.896076 O\n0.135098 0.231846 0.341235 O\n0.155859 0.237126 0.846084 O\n0.141975 0.732421 0.357635 O\n0.145706 0.731291 0.852919 O\n0.649824 0.228399 0.350286 O\n0.657456 0.227729 0.861398 O\n0.642685 0.728342 0.353024 O\n0.644650 0.729013 0.854053 O\n0.347760 0.266108 0.144251 O\n0.353455 0.762017 0.147659 O\n0.355964 0.770978 0.644128 O\n0.868064 0.271074 0.147906 O\n0.861830 0.275675 0.644660 O\n0.854019 0.770507 0.147423 O\n0.854871 0.771841 0.644934 O\n0.355573 0.498429 0.163176 O\n0.360356 0.478434 0.637980 O\n0.356627 0.985127 0.147391 O\n0.356075 0.982578 0.631709 O\n0.852232 0.479835 0.150370 O\n0.850553 0.478509 0.646288 O\n0.857604 0.978288 0.144595 O\n0.852631 0.979208 0.645937 O\n0.153619 0.021218 0.359987 O\n0.142732 0.017664 0.855323 O\n0.155562 0.514691 0.353065 O\n0.148834 0.518773 0.853780 O\n0.637016 0.024088 0.357479 O\n0.643111 0.023467 0.851376 O\n0.625014 0.530788 0.355836 O\n0.647109 0.520275 0.850195 O\n0.392547 0.021732 0.894326 O\n0.394562 0.512916 0.898124 O\n0.893720 0.018987 0.391377 O\n0.892875 0.020405 0.893252 O\n0.896754 0.518122 0.396159 O\n0.897424 0.518512 0.899666 O\n0.105305 0.478741 0.105782 O\n0.096780 0.476616 0.610339 O\n0.106707 0.981404 0.105291 O\n0.097834 0.978754 0.608584 O\n0.604334 0.484977 0.094722 O\n0.602099 0.483271 0.601215 O\n0.610102 0.978481 0.098305 O\n0.602975 0.980650 0.601763 O\n0.017042 0.371756 0.281691 O\n0.015966 0.374322 0.787824 O\n0.012729 0.876526 0.290120 O\n0.010333 0.874680 0.791803 O\n0.500435 0.371857 0.294879 O\n0.501444 0.372101 0.778135 O\n0.497365 0.890686 0.294821 O\n0.508899 0.876245 0.786779 O\n0.482969 0.120102 0.218641 O\n0.482528 0.126335 0.703694 O\n0.486894 0.625208 0.717693 O\n0.993221 0.128614 0.212512 O\n0.994774 0.126750 0.710150 O\n0.998843 0.624755 0.212793 O\n0.989988 0.624891 0.710967 O\n0.233119 0.131638 0.030460 O\n0.236847 0.126920 0.538351 O\n0.238456 0.625009 0.033735 O\n0.244455 0.623667 0.536684 O\n0.741305 0.122897 0.044615 O\n0.744979 0.125578 0.542052 O\n0.738764 0.625835 0.041094 O\n0.743738 0.625840 0.538217 O\n0.265909 0.366581 0.480867 O\n0.253183 0.371060 0.981172 O\n0.263249 0.878309 0.460635 O\n0.262745 0.875923 0.963948 O\n0.749579 0.376801 0.457394 O\n0.757099 0.375675 0.963521 O\n0.756450 0.874946 0.459069 O\n0.760536 0.874588 0.957903 O\n",
"nsites": 154,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 4.092497397605531,
"density_atomic": 0.08687892370647163,
"volume": 1772.5818119053022,
"volume_molar": 6.931647519421801,
"formula_full": "Ca32 Mn28 Al4 O90",
"formula_reduced": "Ca16Mn14Al2O45",
"formula_anonymous": "A2B14C16D45",
"energy": -1180.3217893800002,
"energy_per_atom": -7.664427203766235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1071.78778938,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 92.0000024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.722000Z",
"spacegroup": 1
},
{
"id": "mp-753725",
"created_at": "2022-09-04T14:44:00.490186Z",
"structure_string": "Li12 Mn8 P16 O56\n1.0\n9.892245 0.000000 0.000000\n0.000000 9.847001 0.000000\n0.000000 2.523232 11.104649\nLi Mn P O\n12 8 16 56\ndirect\n0.961506 0.882605 0.451799 Li\n0.353254 0.913602 0.027902 Li\n0.658230 0.847825 0.043219 Li\n0.862388 0.587492 0.972179 Li\n0.178033 0.661703 0.462892 Li\n0.474149 0.612869 0.552333 Li\n0.038494 0.382605 0.451799 Li\n0.646746 0.413602 0.027902 Li\n0.341770 0.347825 0.043219 Li\n0.137612 0.087492 0.972179 Li\n0.821967 0.161703 0.462892 Li\n0.525851 0.112869 0.552333 Li\n0.170250 0.792393 0.681899 Mn\n0.462859 0.742650 0.824439 Mn\n0.968475 0.760304 0.170042 Mn\n0.678111 0.704452 0.333355 Mn\n0.829750 0.292393 0.681899 Mn\n0.537141 0.242650 0.824439 Mn\n0.031525 0.260304 0.170042 Mn\n0.321889 0.204452 0.333355 Mn\n0.698343 0.976771 0.754481 P\n0.955790 0.883210 0.887177 P\n0.180369 0.942203 0.244179 P\n0.400601 0.876420 0.423442 P\n0.899498 0.618852 0.574908 P\n0.680673 0.560095 0.759006 P\n0.301657 0.476771 0.754481 P\n0.459201 0.619793 0.109360 P\n0.044210 0.383210 0.887177 P\n0.201328 0.526648 0.240790 P\n0.819631 0.442203 0.244179 P\n0.599399 0.376420 0.423442 P\n0.100502 0.118852 0.574908 P\n0.319327 0.060095 0.759006 P\n0.540799 0.119793 0.109360 P\n0.798672 0.026648 0.240790 P\n0.663244 0.981678 0.626074 O\n0.090652 0.965371 0.565535 O\n0.336190 0.913626 0.732021 O\n0.604496 0.887429 0.851496 O\n0.845195 0.909923 0.777230 O\n0.072366 0.816072 0.833922 O\n0.885459 0.779333 0.994982 O\n0.523972 0.980301 0.077309 O\n0.326130 0.884252 0.295331 O\n0.182363 0.937115 0.112540 O\n0.784218 0.874406 0.218045 O\n0.536881 0.809534 0.411398 O\n0.073206 0.839028 0.312039 O\n0.314186 0.779829 0.519185 O\n0.825753 0.714855 0.472018 O\n0.565346 0.657676 0.699680 O\n0.041186 0.679853 0.586818 O\n0.293248 0.628320 0.782769 O\n0.821740 0.621547 0.698660 O\n0.691545 0.562899 0.890623 O\n0.018226 0.518886 0.920130 O\n0.404042 0.730201 0.000147 O\n0.582507 0.679121 0.161945 O\n0.346726 0.601125 0.216505 O\n0.836391 0.589459 0.269805 O\n0.101318 0.606471 0.148976 O\n0.336756 0.481678 0.626074 O\n0.591383 0.527707 0.439061 O\n0.909348 0.465371 0.565535 O\n0.167025 0.525183 0.370280 O\n0.395504 0.387429 0.851496 O\n0.663810 0.413626 0.732021 O\n0.154805 0.409923 0.777230 O\n0.927634 0.316072 0.833922 O\n0.114541 0.279333 0.994982 O\n0.476028 0.480301 0.077309 O\n0.817637 0.437115 0.112540 O\n0.673870 0.384252 0.295331 O\n0.215782 0.374406 0.218045 O\n0.463119 0.309534 0.411398 O\n0.926794 0.339028 0.312039 O\n0.685814 0.279829 0.519185 O\n0.174247 0.214855 0.472018 O\n0.434654 0.157676 0.699680 O\n0.958814 0.179853 0.586818 O\n0.706752 0.128320 0.782769 O\n0.308455 0.062899 0.890623 O\n0.178260 0.121547 0.698660 O\n0.981774 0.018886 0.920130 O\n0.595958 0.230201 0.000147 O\n0.417493 0.179121 0.161945 O\n0.653274 0.101125 0.216505 O\n0.898682 0.106471 0.148976 O\n0.163609 0.089459 0.269805 O\n0.408617 0.027707 0.439061 O\n0.832975 0.025183 0.370280 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.9387670339474914,
"density_atomic": 0.08505192462381628,
"volume": 1081.692159312267,
"volume_molar": 7.0805461330074095,
"formula_full": "Li12 Mn8 P16 O56",
"formula_reduced": "Li3Mn2(P2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -680.48799985,
"energy_per_atom": -7.396608694021739,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -628.67199985,
"band_gap": 0.0394999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8554121,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.636000Z",
"spacegroup": 7
}
]
}