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=12171",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12169",
"results": [
{
"id": "mp-778252",
"created_at": "2022-09-04T14:46:32.634656Z",
"structure_string": "V20 O48\n1.0\n9.115999 0.000000 0.000000\n0.000000 8.983664 0.000000\n0.000000 8.847861 12.727542\nV O\n20 48\ndirect\n0.980520 0.377261 0.875814 V\n0.480520 0.622739 0.624186 V\n0.029596 0.868987 0.377564 V\n0.529596 0.131013 0.122436 V\n0.470404 0.868987 0.877564 V\n0.970404 0.131013 0.622436 V\n0.519480 0.377261 0.375814 V\n0.019480 0.622739 0.124186 V\n0.746189 0.536028 0.489729 V\n0.617657 0.249990 0.858698 V\n0.888884 0.973231 0.139121 V\n0.117657 0.750010 0.641302 V\n0.388884 0.026769 0.360879 V\n0.246189 0.463972 0.010271 V\n0.753811 0.536028 0.989729 V\n0.611116 0.973231 0.639121 V\n0.882343 0.249990 0.358698 V\n0.111116 0.026769 0.860879 V\n0.382343 0.750010 0.141302 V\n0.253811 0.463972 0.510271 V\n0.143492 0.650084 0.433873 O\n0.091713 0.199430 0.884545 O\n0.339569 0.475843 0.605818 O\n0.419202 0.911184 0.163911 O\n0.619797 0.544741 0.576021 O\n0.806661 0.287826 0.849197 O\n0.556271 0.176728 0.980975 O\n0.002031 0.911052 0.248836 O\n0.708953 0.983776 0.166745 O\n0.849197 0.730121 0.430491 O\n0.516928 0.454292 0.760172 O\n0.016928 0.545708 0.739828 O\n0.938241 0.179420 0.034539 O\n0.438241 0.820580 0.465461 O\n0.349197 0.269879 0.069509 O\n0.208953 0.016224 0.333255 O\n0.056271 0.823272 0.519025 O\n0.502031 0.088948 0.251164 O\n0.306661 0.712174 0.650803 O\n0.119797 0.455259 0.923979 O\n0.839569 0.524157 0.894182 O\n0.591713 0.800570 0.615455 O\n0.919202 0.088816 0.336089 O\n0.643492 0.349916 0.066127 O\n0.356508 0.650084 0.933873 O\n0.080798 0.911184 0.663911 O\n0.408287 0.199430 0.384545 O\n0.160431 0.475843 0.105818 O\n0.880203 0.544741 0.076021 O\n0.693339 0.287826 0.349197 O\n0.497969 0.911052 0.748836 O\n0.943729 0.176728 0.480975 O\n0.791047 0.983776 0.666745 O\n0.650803 0.730121 0.930491 O\n0.561759 0.179420 0.534539 O\n0.061759 0.820580 0.965461 O\n0.983072 0.454292 0.260172 O\n0.483072 0.545708 0.239828 O\n0.150803 0.269879 0.569509 O\n0.291047 0.016224 0.833255 O\n0.997969 0.088948 0.751164 O\n0.443729 0.823272 0.019025 O\n0.193339 0.712174 0.150803 O\n0.380203 0.455259 0.423979 O\n0.580798 0.088816 0.836089 O\n0.660431 0.524157 0.394182 O\n0.908287 0.800570 0.115455 O\n0.856508 0.349916 0.566127 O\n",
"nsites": 68,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 2.846577582122214,
"density_atomic": 0.06523889621863176,
"volume": 1042.322968986402,
"volume_molar": 9.23090534796651,
"formula_full": "V20 O48",
"formula_reduced": "V5O12",
"formula_anonymous": "A5B12",
"energy": -576.95407004,
"energy_per_atom": -8.484618677058824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -509.97807004,
"band_gap": 1.0797,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0004157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.928000Z",
"spacegroup": 14
},
{
"id": "mp-1220213",
"created_at": "2022-09-04T14:46:32.645358Z",
"structure_string": "Nd1 Er1 Fe17\n1.0\n-4.256738 2.457629 4.141511\n0.000000 -4.915258 4.141511\n4.256738 2.457629 4.141511\nNd Er Fe\n1 1 17\ndirect\n0.657302 0.657302 0.657302 Nd\n0.341548 0.341548 0.341548 Er\n0.000911 0.499431 0.000911 Fe\n0.499431 0.000911 0.000911 Fe\n0.000911 0.000911 0.499431 Fe\n0.342339 0.342339 0.844862 Fe\n0.342339 0.844862 0.342339 Fe\n0.844862 0.342339 0.342339 Fe\n0.656382 0.656382 0.156067 Fe\n0.656382 0.156067 0.656382 Fe\n0.156067 0.656382 0.656382 Fe\n0.707712 0.001361 0.291121 Fe\n0.001361 0.291121 0.707712 Fe\n0.291121 0.707712 0.001361 Fe\n0.001361 0.707712 0.291121 Fe\n0.707712 0.291121 0.001361 Fe\n0.291121 0.001361 0.707712 Fe\n0.903583 0.903583 0.903583 Fe\n0.097556 0.097556 0.097556 Fe\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Nd",
"Er",
"Fe"
],
"chemical_system": "Er-Fe-Nd",
"density": 8.054057360552903,
"density_atomic": 0.07308870851394023,
"volume": 259.9580754170273,
"volume_molar": 8.239495378210707,
"formula_full": "Nd1 Er1 Fe17",
"formula_reduced": "NdErFe17",
"formula_anonymous": "ABC17",
"energy": -153.03369084,
"energy_per_atom": -8.05440478105263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.03369084,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.4505503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.305000Z",
"spacegroup": 160
},
{
"id": "mp-1212178",
"created_at": "2022-09-04T14:46:32.531497Z",
"structure_string": "In4 H36 S8 O48\n1.0\n5.647747 0.000000 0.000000\n0.000000 10.086732 0.000000\n0.000000 0.000000 18.735869\nIn H S O\n4 36 8 48\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.500000 0.500000 0.500000 In\n0.551232 0.498298 0.250000 H\n0.448768 0.501702 0.750000 H\n0.051232 0.001702 0.750000 H\n0.948768 0.998298 0.250000 H\n0.654566 0.092156 0.100000 H\n0.345434 0.907844 0.900000 H\n0.154566 0.407844 0.900000 H\n0.345434 0.907844 0.600000 H\n0.845434 0.592156 0.100000 H\n0.654566 0.092156 0.400000 H\n0.845434 0.592156 0.400000 H\n0.154566 0.407844 0.600000 H\n0.353738 0.065212 0.597312 H\n0.646262 0.934788 0.402688 H\n0.853738 0.434788 0.402688 H\n0.646262 0.934788 0.097312 H\n0.146262 0.565212 0.597312 H\n0.353738 0.065212 0.902688 H\n0.146262 0.565212 0.902688 H\n0.853738 0.434788 0.097312 H\n0.525901 0.659930 0.205543 H\n0.474099 0.340070 0.794457 H\n0.025901 0.840070 0.794457 H\n0.474099 0.340070 0.705543 H\n0.974099 0.159930 0.205543 H\n0.525901 0.659930 0.294457 H\n0.974099 0.159930 0.294457 H\n0.025901 0.840070 0.705543 H\n0.504403 0.319242 0.206749 H\n0.495597 0.680758 0.793251 H\n0.004403 0.180758 0.793251 H\n0.495597 0.680758 0.706749 H\n0.995597 0.819242 0.206749 H\n0.504403 0.319242 0.293251 H\n0.995597 0.819242 0.293251 H\n0.004403 0.180758 0.706749 H\n0.222222 0.259666 0.091521 S\n0.777778 0.740334 0.908479 S\n0.722222 0.240334 0.908479 S\n0.777778 0.740334 0.591521 S\n0.277778 0.759666 0.091521 S\n0.222222 0.259666 0.408479 S\n0.277778 0.759666 0.408479 S\n0.722222 0.240334 0.591521 S\n0.247609 0.401455 0.066816 O\n0.752391 0.598545 0.933184 O\n0.747609 0.098545 0.933184 O\n0.752391 0.598545 0.566816 O\n0.252391 0.901455 0.066816 O\n0.247609 0.401455 0.433184 O\n0.252391 0.901455 0.433184 O\n0.747609 0.098545 0.566816 O\n0.194037 0.176874 0.025271 O\n0.805963 0.823126 0.974729 O\n0.694037 0.323126 0.974729 O\n0.805963 0.823126 0.525271 O\n0.305963 0.676874 0.025271 O\n0.194037 0.176874 0.474729 O\n0.305963 0.676874 0.474729 O\n0.694037 0.323126 0.525271 O\n0.435461 0.216846 0.131212 O\n0.564539 0.783154 0.868788 O\n0.935461 0.283154 0.868788 O\n0.564539 0.783154 0.631212 O\n0.064539 0.716846 0.131212 O\n0.435461 0.216846 0.368788 O\n0.064539 0.716846 0.368788 O\n0.935461 0.283154 0.631212 O\n0.753130 0.011608 0.092716 O\n0.246870 0.988392 0.907284 O\n0.253130 0.488392 0.907284 O\n0.246870 0.988392 0.592716 O\n0.746870 0.511608 0.092716 O\n0.753130 0.011608 0.407284 O\n0.746870 0.511608 0.407284 O\n0.253130 0.488392 0.592716 O\n0.552846 0.369450 0.250000 O\n0.447154 0.630550 0.750000 O\n0.052846 0.130550 0.750000 O\n0.947154 0.869450 0.250000 O\n0.567576 0.609144 0.250000 O\n0.432424 0.390856 0.750000 O\n0.067576 0.890856 0.750000 O\n0.932424 0.109144 0.250000 O\n0.005626 0.257068 0.135746 O\n0.994374 0.742932 0.864254 O\n0.505626 0.242932 0.864254 O\n0.994374 0.742932 0.635746 O\n0.494374 0.757068 0.135746 O\n0.005626 0.257068 0.364254 O\n0.494374 0.757068 0.364254 O\n0.505626 0.242932 0.635746 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"In",
"H",
"S",
"O"
],
"chemical_system": "H-In-O-S",
"density": 2.364869282303697,
"density_atomic": 0.08994389203309151,
"volume": 1067.3320648019142,
"volume_molar": 6.695441595727676,
"formula_full": "In4 H36 S8 O48",
"formula_reduced": "InH9(SO6)2",
"formula_anonymous": "AB2C9D12",
"energy": -553.14251905,
"energy_per_atom": -5.761901240104167,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.16651905,
"band_gap": 4.1792,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0066381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.495000Z",
"spacegroup": 62
},
{
"id": "mp-758047",
"created_at": "2022-09-04T14:46:32.543842Z",
"structure_string": "Mn7 Co1 P12 O48\n1.0\n8.449593 -0.005346 0.000852\n-0.005379 8.436120 -0.002248\n0.001026 -0.003115 11.756981\nMn Co P O\n7 1 12 48\ndirect\n0.249844 0.965848 0.618165 Mn\n0.250705 0.534495 0.380838 Mn\n0.249641 0.034638 0.118363 Mn\n0.250153 0.465285 0.882426 Mn\n0.750565 0.534497 0.118437 Mn\n0.750110 0.965649 0.882314 Mn\n0.749235 0.034782 0.381653 Mn\n0.748764 0.464814 0.617610 Co\n0.035782 0.250294 0.499158 P\n0.106118 0.391453 0.145427 P\n0.105953 0.108679 0.854808 P\n0.393513 0.607709 0.644958 P\n0.393658 0.891659 0.354573 P\n0.463608 0.750030 0.000326 P\n0.536376 0.250083 0.999874 P\n0.606650 0.391028 0.355523 P\n0.607458 0.108190 0.645344 P\n0.893283 0.609153 0.854179 P\n0.893582 0.891655 0.145718 P\n0.963554 0.748784 0.499706 P\n0.061260 0.641933 0.421976 O\n0.059296 0.857779 0.578105 O\n0.075525 0.900746 0.160038 O\n0.075378 0.599664 0.840506 O\n0.147638 0.159997 0.579903 O\n0.144569 0.342315 0.417228 O\n0.158257 0.438758 0.026240 O\n0.158561 0.060584 0.973600 O\n0.150983 0.220878 0.176142 O\n0.150898 0.279411 0.824164 O\n0.180307 0.514135 0.227159 O\n0.178603 0.986695 0.771872 O\n0.320583 0.014049 0.272448 O\n0.319418 0.486264 0.727305 O\n0.348730 0.778356 0.676311 O\n0.349550 0.720786 0.323581 O\n0.340490 0.561410 0.526075 O\n0.340594 0.938587 0.473714 O\n0.353957 0.841534 0.081834 O\n0.354233 0.658457 0.918403 O\n0.425929 0.097910 0.660536 O\n0.424492 0.399374 0.341310 O\n0.439742 0.141457 0.077603 O\n0.439717 0.358808 0.922304 O\n0.560484 0.641456 0.077753 O\n0.560247 0.858753 0.922525 O\n0.577441 0.598178 0.660317 O\n0.575632 0.900205 0.341254 O\n0.646435 0.341375 0.081418 O\n0.645295 0.158383 0.917944 O\n0.659566 0.061163 0.526297 O\n0.659329 0.440546 0.473964 O\n0.651079 0.220596 0.323872 O\n0.651406 0.280790 0.677089 O\n0.677624 0.513896 0.272222 O\n0.681657 0.985827 0.727263 O\n0.819832 0.013860 0.227780 O\n0.821003 0.485526 0.770700 O\n0.849350 0.720662 0.176495 O\n0.850003 0.780162 0.824451 O\n0.841241 0.561152 0.973187 O\n0.841091 0.939166 0.026761 O\n0.850984 0.658333 0.581693 O\n0.854925 0.841060 0.418062 O\n0.923936 0.099983 0.840814 O\n0.924102 0.399907 0.159634 O\n0.939947 0.140586 0.421732 O\n0.940131 0.359818 0.579021 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Mn",
"Co",
"P",
"O"
],
"chemical_system": "Co-Mn-O-P",
"density": 3.1368851828515862,
"density_atomic": 0.08113995582282581,
"volume": 838.0581343731844,
"volume_molar": 7.4219177209681035,
"formula_full": "Mn7 Co1 P12 O48",
"formula_reduced": "Mn7Co(PO4)12",
"formula_anonymous": "AB7C12D48",
"energy": -519.98723733,
"energy_per_atom": -7.646871137205882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -473.69723733,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.9975231,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.767000Z",
"spacegroup": 1
},
{
"id": "mp-1245787",
"created_at": "2022-09-04T14:46:32.686053Z",
"structure_string": "Mn1 Ni2 N2\n1.0\n2.743785 0.000396 -0.000426\n-1.371550 2.376263 -0.000182\n0.001534 0.000368 6.790889\nMn Ni N\n1 2 2\ndirect\n0.999999 0.999996 0.499995 Mn\n0.666702 0.333325 0.151877 Ni\n0.333299 0.666678 0.848120 Ni\n0.666704 0.333275 0.680234 N\n0.333296 0.666727 0.319773 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mn",
"Ni",
"N"
],
"chemical_system": "Mn-N-Ni",
"density": 7.5128644204053385,
"density_atomic": 0.11291784817749594,
"volume": 44.27997947800496,
"volume_molar": 5.333205385329145,
"formula_full": "Mn1 Ni2 N2",
"formula_reduced": "Mn(NiN)2",
"formula_anonymous": "AB2C2",
"energy": -36.81815862,
"energy_per_atom": -7.363631723999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.09615862,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7073933,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.181000Z",
"spacegroup": 164
},
{
"id": "mp-1225749",
"created_at": "2022-09-04T14:46:32.700220Z",
"structure_string": "Cu1 Ni1 O2\n1.0\n4.957946 -1.492944 0.000000\n4.957946 1.492944 0.000000\n4.508388 0.000000 2.546476\nCu Ni O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ni\n0.253252 0.253252 0.253252 O\n0.746748 0.746748 0.746748 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cu",
"Ni",
"O"
],
"chemical_system": "Cu-Ni-O",
"density": 6.794009544185635,
"density_atomic": 0.10610725958681703,
"volume": 37.697703395376045,
"volume_molar": 5.675521904392112,
"formula_full": "Cu1 Ni1 O2",
"formula_reduced": "CuNiO2",
"formula_anonymous": "ABC2",
"energy": -23.5169239,
"energy_per_atom": -5.879230975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.6019239,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9981818,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.872000Z",
"spacegroup": 166
},
{
"id": "mp-971831",
"created_at": "2022-09-04T14:46:32.616213Z",
"structure_string": "Tm3 Th1\n1.0\n-2.503220 2.503220 4.940902\n2.503220 -2.503220 4.940902\n2.503220 2.503220 -4.940902\nTm Th\n3 1\ndirect\n0.750000 0.250000 0.500000 Tm\n0.250000 0.750000 0.500000 Tm\n0.500000 0.500000 0.000000 Tm\n0.000000 0.000000 0.000000 Th\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tm",
"Th"
],
"chemical_system": "Th-Tm",
"density": 9.906851001935616,
"density_atomic": 0.032299494085860754,
"volume": 123.84094900579318,
"volume_molar": 18.644690669121715,
"formula_full": "Tm3 Th1",
"formula_reduced": "Tm3Th",
"formula_anonymous": "AB3",
"energy": -20.65166452,
"energy_per_atom": -5.16291613,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.65166452,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016804,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.472000Z",
"spacegroup": 139
},
{
"id": "mp-1250185",
"created_at": "2022-09-04T14:46:32.624073Z",
"structure_string": "Ca8 Mn8 Si12 O48\n1.0\n-6.006641 6.006641 5.939744\n6.006641 -6.006641 5.939744\n6.006641 6.006641 -5.939744\nCa Mn Si O\n8 8 12 48\ndirect\n0.875000 0.004180 0.629180 Ca\n0.375000 0.245820 0.370820 Ca\n0.254180 0.125000 0.629180 Ca\n0.495820 0.625000 0.370820 Ca\n0.375000 0.745820 0.870820 Ca\n0.875000 0.504180 0.129180 Ca\n0.995820 0.625000 0.870820 Ca\n0.754180 0.125000 0.129180 Ca\n0.125000 0.875000 0.250000 Mn\n0.625000 0.875000 0.250000 Mn\n0.125000 0.375000 0.250000 Mn\n0.625000 0.375000 0.250000 Mn\n0.125000 0.375000 0.750000 Mn\n0.625000 0.875000 0.750000 Mn\n0.625000 0.375000 0.750000 Mn\n0.125000 0.875000 0.750000 Mn\n0.500000 0.500000 0.000000 Si\n0.000442 0.125000 0.375442 Si\n0.000000 0.000000 0.000000 Si\n0.375000 0.999558 0.124558 Si\n0.250000 0.750000 0.500000 Si\n0.375000 0.499558 0.624558 Si\n0.875000 0.250442 0.875442 Si\n0.500442 0.125000 0.875442 Si\n0.875000 0.750442 0.375442 Si\n0.249558 0.625000 0.124558 Si\n0.750000 0.250000 0.500000 Si\n0.749558 0.625000 0.624558 Si\n0.713796 0.065978 0.446081 O\n0.615598 0.482322 0.438980 O\n0.134402 0.073381 0.366724 O\n0.318586 0.986282 0.252298 O\n0.016016 0.263718 0.832304 O\n0.517715 0.463796 0.147819 O\n0.315978 0.369897 0.852181 O\n0.732322 0.793342 0.366724 O\n0.433713 0.766016 0.252298 O\n0.426619 0.365598 0.633276 O\n0.236282 0.483984 0.167696 O\n0.017678 0.884402 0.561020 O\n0.513718 0.181414 0.747702 O\n0.316287 0.068586 0.832304 O\n0.323381 0.456658 0.438980 O\n0.036204 0.982285 0.852181 O\n0.043342 0.176619 0.561020 O\n0.130103 0.184022 0.147819 O\n0.431414 0.183713 0.167696 O\n0.619897 0.267715 0.553919 O\n0.017715 0.869897 0.053919 O\n0.706658 0.767678 0.633276 O\n0.733984 0.066287 0.747702 O\n0.232285 0.880103 0.446081 O\n0.536204 0.684022 0.053919 O\n0.634402 0.267678 0.061020 O\n0.115598 0.676619 0.133276 O\n0.931414 0.763718 0.247702 O\n0.233984 0.486282 0.667696 O\n0.732285 0.286204 0.352181 O\n0.934022 0.380103 0.647819 O\n0.517678 0.956658 0.133276 O\n0.816287 0.983984 0.247702 O\n0.823381 0.384402 0.866724 O\n0.013718 0.266016 0.332304 O\n0.232322 0.865598 0.938980 O\n0.736282 0.568586 0.752298 O\n0.933713 0.681414 0.667696 O\n0.926619 0.293342 0.061020 O\n0.213796 0.767715 0.647819 O\n0.206658 0.573381 0.938980 O\n0.119897 0.565978 0.352181 O\n0.818586 0.566287 0.332304 O\n0.630103 0.482285 0.946081 O\n0.815978 0.963796 0.946081 O\n0.543342 0.982322 0.866724 O\n0.516016 0.683713 0.752298 O\n0.434022 0.786204 0.553919 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Si",
"O"
],
"chemical_system": "Ca-Mn-O-Si",
"density": 3.612984513783998,
"density_atomic": 0.08865893724630589,
"volume": 857.2175841546833,
"volume_molar": 6.792480202271907,
"formula_full": "Ca8 Mn8 Si12 O48",
"formula_reduced": "Ca2Mn2(SiO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -606.2865062000001,
"energy_per_atom": -7.97745402894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -559.9665062,
"band_gap": 1.0448,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0006769,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.771000Z",
"spacegroup": 142
},
{
"id": "mp-1375395",
"created_at": "2022-09-04T14:46:32.801441Z",
"structure_string": "Sr2 Mg2 V2 P4 O16\n1.0\n5.561956 0.000000 0.000000\n-0.976194 6.937153 0.000000\n-1.831426 -3.730746 8.525323\nSr Mg V P O\n2 2 2 4 16\ndirect\n0.200482 0.753060 0.047934 Sr\n0.799518 0.246940 0.952066 Sr\n0.336771 0.729818 0.652852 Mg\n0.663229 0.270182 0.347148 Mg\n0.081140 0.290289 0.561633 V\n0.918860 0.709711 0.438367 V\n0.157722 0.189766 0.234141 P\n0.842278 0.810234 0.765859 P\n0.538541 0.721709 0.302334 P\n0.461459 0.278291 0.697666 P\n0.928390 0.661076 0.888357 O\n0.447960 0.262285 0.211810 O\n0.895844 0.029440 0.771363 O\n0.263654 0.421022 0.698987 O\n0.552040 0.737715 0.788190 O\n0.429212 0.176342 0.574740 O\n0.570788 0.823658 0.425260 O\n0.395364 0.128874 0.863757 O\n0.104156 0.970560 0.228637 O\n0.604636 0.871126 0.136243 O\n0.071610 0.338924 0.111643 O\n0.973714 0.189562 0.394607 O\n0.026286 0.810438 0.605393 O\n0.255925 0.586759 0.365942 O\n0.736346 0.578978 0.301013 O\n0.744075 0.413241 0.634058 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Mg",
"V",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sr-V",
"density": 3.562044658500135,
"density_atomic": 0.07904122890675641,
"volume": 328.9422540566994,
"volume_molar": 7.618986753235096,
"formula_full": "Sr2 Mg2 V2 P4 O16",
"formula_reduced": "SrMgV(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -112.10340284,
"energy_per_atom": -4.31166934,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.71140284,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0540685,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.318000Z",
"spacegroup": 2
},
{
"id": "mp-1210074",
"created_at": "2022-09-04T14:46:32.624529Z",
"structure_string": "Na2 Zn4 P4 O16\n1.0\n5.055205 -0.018530 -0.929872\n-2.633544 8.379211 -1.124026\n0.028681 -0.068227 8.947254\nNa Zn P O\n2 4 4 16\ndirect\n0.410326 0.698470 0.187712 Na\n0.589674 0.301530 0.812288 Na\n0.779908 0.386565 0.244170 Zn\n0.220092 0.613435 0.755830 Zn\n0.319011 0.109177 0.387755 Zn\n0.680989 0.890823 0.612245 Zn\n0.163589 0.258610 0.079751 P\n0.836411 0.741390 0.920249 P\n0.093178 0.749630 0.439948 P\n0.906822 0.250370 0.560052 P\n0.146094 0.131946 0.181829 O\n0.853906 0.868054 0.818171 O\n0.718104 0.117327 0.624140 O\n0.281896 0.882673 0.375860 O\n0.220996 0.200041 0.922639 O\n0.779004 0.799959 0.077361 O\n0.723462 0.243109 0.394818 O\n0.276538 0.756891 0.605182 O\n0.189254 0.226646 0.547591 O\n0.810746 0.773354 0.452409 O\n0.058013 0.590313 0.333367 O\n0.941987 0.409687 0.666633 O\n0.416050 0.412191 0.156219 O\n0.583950 0.587809 0.843781 O\n0.893141 0.307303 0.057265 O\n0.106859 0.692697 0.942735 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Na",
"Zn",
"P",
"O"
],
"chemical_system": "Na-O-P-Zn",
"density": 3.0183592055334842,
"density_atomic": 0.06874194996099116,
"volume": 378.22610523492807,
"volume_molar": 8.76050324935119,
"formula_full": "Na2 Zn4 P4 O16",
"formula_reduced": "NaZn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -168.6301202,
"energy_per_atom": -6.485773853846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.6381202,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0693523,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.975000Z",
"spacegroup": 2
},
{
"id": "mp-560842",
"created_at": "2022-09-04T14:46:32.631739Z",
"structure_string": "Cd4 Si2 O8\n1.0\n0.000000 4.409253 4.409253\n4.409253 0.000000 4.409253\n4.409253 4.409253 0.000000\nCd Si O\n4 2 8\ndirect\n0.625000 0.625000 0.125000 Cd\n0.625000 0.125000 0.625000 Cd\n0.625000 0.625000 0.625000 Cd\n0.125000 0.625000 0.625000 Cd\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Si\n0.890124 0.890124 0.329629 O\n0.920371 0.359876 0.359876 O\n0.359876 0.359876 0.920371 O\n0.890124 0.890124 0.890124 O\n0.359876 0.920371 0.359876 O\n0.329629 0.890124 0.890124 O\n0.359876 0.359876 0.359876 O\n0.890124 0.329629 0.890124 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cd",
"Si",
"O"
],
"chemical_system": "Cd-O-Si",
"density": 6.138796949959464,
"density_atomic": 0.08165879798003603,
"volume": 171.44509037988442,
"volume_molar": 7.374760477704185,
"formula_full": "Cd4 Si2 O8",
"formula_reduced": "Cd2SiO4",
"formula_anonymous": "AB2C4",
"energy": -83.4057005,
"energy_per_atom": -5.957550035714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.9097005,
"band_gap": 1.0232,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002349,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.356000Z",
"spacegroup": 227
},
{
"id": "mp-1217986",
"created_at": "2022-09-04T14:46:32.845651Z",
"structure_string": "Sr1 Cd3 S4\n1.0\n-2.839470 -2.839470 0.000000\n0.000000 2.839470 -2.839470\n8.388828 -5.549357 -8.388828\nSr Cd S\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.753161 0.246839 0.259484 Cd\n0.500000 0.500000 0.500000 Cd\n0.246839 0.753161 0.740516 Cd\n0.619353 0.380647 0.858059 S\n0.873369 0.126631 0.620106 S\n0.380647 0.619353 0.141941 S\n0.126631 0.873369 0.379894 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sr",
"Cd",
"S"
],
"chemical_system": "Cd-S-Sr",
"density": 5.102203414216747,
"density_atomic": 0.044441099243278166,
"volume": 180.01354908452274,
"volume_molar": 13.550836641177066,
"formula_full": "Sr1 Cd3 S4",
"formula_reduced": "SrCd3S4",
"formula_anonymous": "AB3C4",
"energy": -30.07773133,
"energy_per_atom": -3.75971641625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.06573133,
"band_gap": 1.3047,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036515,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.535000Z",
"spacegroup": 166
}
]
}