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_magnetic&page=12151",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=12149",
"results": [
{
"id": "mp-1111553",
"created_at": "2022-09-04T14:44:31.539691Z",
"structure_string": "Na1 Li2 Al1 F6\n1.0\n0.000000 3.961568 3.961568\n3.961568 0.000000 3.961568\n3.961568 3.961568 0.000000\nNa Li Al F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Al\n0.771428 0.228572 0.228572 F\n0.228572 0.228572 0.771428 F\n0.228572 0.771428 0.771428 F\n0.228572 0.771428 0.228572 F\n0.771428 0.228572 0.771428 F\n0.771428 0.771428 0.228572 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Li",
"Al",
"F"
],
"chemical_system": "Al-F-Li-Na",
"density": 2.3749600480252475,
"density_atomic": 0.08042085008201226,
"volume": 124.3458629174165,
"volume_molar": 7.488282894123464,
"formula_full": "Na1 Li2 Al1 F6",
"formula_reduced": "NaLi2AlF6",
"formula_anonymous": "ABC2D6",
"energy": -52.59602138,
"energy_per_atom": -5.259602138,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.82402137999999,
"band_gap": 5.8337,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001379,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.456000Z",
"spacegroup": 225
},
{
"id": "mp-12701",
"created_at": "2022-09-04T14:44:30.814707Z",
"structure_string": "Nd2 Sn4\n1.0\n2.261869 -8.105587 0.000000\n2.261869 8.105587 0.000000\n0.000000 0.000000 4.605048\nNd Sn\n2 4\ndirect\n0.855273 0.144727 0.000000 Nd\n0.144727 0.855273 0.000000 Nd\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.685111 0.314889 0.500000 Sn\n0.314889 0.685111 0.500000 Sn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Nd",
"Sn"
],
"chemical_system": "Nd-Sn",
"density": 7.5065768977515415,
"density_atomic": 0.03553326979341356,
"volume": 168.85583665346098,
"volume_molar": 16.947893607911823,
"formula_full": "Nd2 Sn4",
"formula_reduced": "NdSn2",
"formula_anonymous": "AB2",
"energy": -29.4030727,
"energy_per_atom": -4.9005121166666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.4030727,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.08e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.842000Z",
"spacegroup": 65
},
{
"id": "mp-768256",
"created_at": "2022-09-04T14:44:30.928507Z",
"structure_string": "Li8 Bi4 C8 S2 O32\n1.0\n-0.122732 7.462172 6.749217\n7.049946 0.046221 6.580292\n7.080162 7.326572 0.015966\nLi Bi C S O\n8 4 8 2 32\ndirect\n0.930572 0.334744 0.305043 Li\n0.069938 0.058773 0.667873 Li\n0.708697 0.668200 0.058776 Li\n0.353721 0.292538 0.948858 Li\n0.910331 0.941800 0.308817 Li\n0.920454 0.302096 0.931030 Li\n0.065411 0.700032 0.684095 Li\n0.307262 0.935458 0.929628 Li\n0.495108 0.494761 0.015789 Bi\n0.500189 0.002233 0.496094 Bi\n0.500743 0.516956 0.497411 Bi\n0.006808 0.501787 0.493090 Bi\n0.692906 0.292339 0.254890 C\n0.251549 0.260937 0.296904 C\n0.296000 0.682486 0.265155 C\n0.252570 0.275088 0.684098 C\n0.707497 0.334020 0.731267 C\n0.746468 0.706130 0.333487 C\n0.320800 0.706625 0.750915 C\n0.733505 0.733940 0.705673 C\n0.114802 0.135785 0.114761 S\n0.877661 0.875374 0.864692 S\n0.293957 0.072571 0.047603 O\n0.047645 0.068416 0.062808 O\n0.072434 0.321816 0.043374 O\n0.038505 0.081888 0.298611 O\n0.695665 0.150576 0.265020 O\n0.378515 0.251172 0.165062 O\n0.718460 0.413496 0.112135 O\n0.251440 0.156413 0.443632 O\n0.122443 0.382078 0.286809 O\n0.666649 0.306552 0.387167 O\n0.288893 0.711595 0.129186 O\n0.366567 0.138548 0.691787 O\n0.768614 0.584529 0.298245 O\n0.839849 0.330212 0.598390 O\n0.439860 0.637250 0.266407 O\n0.110916 0.279417 0.706193 O\n0.862192 0.732009 0.333903 O\n0.579088 0.321205 0.744349 O\n0.275499 0.411628 0.656182 O\n0.167483 0.688034 0.396463 O\n0.597892 0.796709 0.381581 O\n0.710782 0.357975 0.844835 O\n0.287829 0.709227 0.643501 O\n0.867956 0.617972 0.702993 O\n0.727080 0.862456 0.573825 O\n0.352281 0.564654 0.866389 O\n0.327844 0.842537 0.743038 O\n0.604786 0.719774 0.842574 O\n0.943906 0.935716 0.677595 O\n0.938709 0.687078 0.921610 O\n0.699541 0.911219 0.943114 O\n0.943730 0.953172 0.903731 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Li",
"Bi",
"C",
"S",
"O"
],
"chemical_system": "Bi-C-Li-O-S",
"density": 3.7138546986074883,
"density_atomic": 0.0772380200701601,
"volume": 699.137548463159,
"volume_molar": 7.796860606382343,
"formula_full": "Li8 Bi4 C8 S2 O32",
"formula_reduced": "Li4Bi2C4SO16",
"formula_anonymous": "AB2C4D4E16",
"energy": -376.26931399,
"energy_per_atom": -6.967950259074074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.28531399,
"band_gap": 1.9067,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.485000Z",
"spacegroup": 1
},
{
"id": "mp-569811",
"created_at": "2022-09-04T14:44:30.845486Z",
"structure_string": "Yb22 Ga2 Sb18\n1.0\n-5.907267 6.196924 8.388328\n5.907267 -6.196924 8.388328\n5.907267 6.196924 -8.388328\nYb Ga Sb\n22 2 18\ndirect\n0.810774 0.186410 0.255261 Yb\n0.677102 0.677102 0.000000 Yb\n0.112732 0.752090 0.182656 Yb\n0.931149 0.555513 0.744739 Yb\n0.327365 0.659389 0.989374 Yb\n0.612732 0.430076 0.360642 Yb\n0.827365 0.837991 0.667976 Yb\n0.670015 0.337991 0.010626 Yb\n0.177102 0.177102 0.000000 Yb\n0.935938 0.728372 0.346164 Yb\n0.431149 0.686410 0.375636 Yb\n0.574944 0.311771 0.630219 Yb\n0.569434 0.930076 0.817344 Yb\n0.681551 0.944725 0.369781 Yb\n0.882207 0.228372 0.792434 Yb\n0.170015 0.159389 0.332024 Yb\n0.181551 0.811771 0.736826 Yb\n0.310774 0.055513 0.624364 Yb\n0.382207 0.589774 0.653836 Yb\n0.069434 0.252090 0.639358 Yb\n0.435938 0.089774 0.207566 Yb\n0.074944 0.444725 0.263174 Yb\n0.392214 0.392214 0.000000 Ga\n0.892214 0.892214 0.000000 Ga\n0.117614 0.874380 0.984903 Sb\n0.448560 0.161667 0.990607 Sb\n0.617614 0.632711 0.243234 Sb\n0.607653 0.032821 0.646072 Sb\n0.751612 0.251612 0.500000 Sb\n0.386749 0.961582 0.353928 Sb\n0.671060 0.661667 0.713107 Sb\n0.251612 0.751612 0.500000 Sb\n0.171060 0.457953 0.009393 Sb\n0.886749 0.532821 0.425167 Sb\n0.889476 0.132711 0.015097 Sb\n0.948560 0.957953 0.286893 Sb\n0.107653 0.461582 0.574833 Sb\n0.860567 0.503051 0.998857 Sb\n0.360567 0.361709 0.357515 Sb\n0.004194 0.003051 0.642485 Sb\n0.389476 0.374380 0.756766 Sb\n0.504194 0.861709 0.001143 Sb\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Yb",
"Ga",
"Sb"
],
"chemical_system": "Ga-Sb-Yb",
"density": 8.298091898022504,
"density_atomic": 0.03419409582845326,
"volume": 1228.2822218990032,
"volume_molar": 17.61163912686036,
"formula_full": "Yb22 Ga2 Sb18",
"formula_reduced": "Yb11GaSb9",
"formula_anonymous": "AB9C11",
"energy": -158.64598245,
"energy_per_atom": -3.777285296428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.18998245,
"band_gap": 0.7736999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015373,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.085000Z",
"spacegroup": 45
},
{
"id": "mp-1518948",
"created_at": "2022-09-04T14:44:30.848616Z",
"structure_string": "Na1 Nd1 Nb4 O12\n1.0\n3.981867 -3.984727 0.000000\n3.981867 3.984727 0.000000\n0.000000 0.000000 7.991191\nNa Nd Nb O\n1 1 4 12\ndirect\n0.500000 0.500000 -0.000000 Na\n-0.000000 -0.000000 0.500000 Nd\n-0.000000 0.500000 0.247313 Nb\n-0.000000 0.500000 0.752687 Nb\n0.500000 -0.000000 0.752687 Nb\n0.500000 -0.000000 0.247313 Nb\n0.225208 0.225208 0.266647 O\n0.225208 0.225208 0.733353 O\n0.774792 0.774792 0.266647 O\n0.774792 0.774792 0.733353 O\n0.740478 0.259522 0.259738 O\n0.740478 0.259522 0.740262 O\n0.259522 0.740478 0.259738 O\n0.259522 0.740478 0.740262 O\n-0.000000 0.500000 0.000000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n0.500000 -0.000000 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Na",
"Nd",
"Nb",
"O"
],
"chemical_system": "Na-Nb-Nd-O",
"density": 4.785756222886764,
"density_atomic": 0.07098158225597309,
"volume": 253.58690843335353,
"volume_molar": 8.484089208216034,
"formula_full": "Na1 Nd1 Nb4 O12",
"formula_reduced": "NaNdNb4O12",
"formula_anonymous": "ABC4D12",
"energy": -160.89750076999997,
"energy_per_atom": -8.938750042777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.65350077,
"band_gap": 1.3445,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.730000Z",
"spacegroup": 65
},
{
"id": "mp-1204974",
"created_at": "2022-09-04T14:44:30.861164Z",
"structure_string": "Sm2 Cd40 Pd4\n1.0\n0.000000 7.969037 7.969037\n7.969037 0.000000 7.969037\n7.969037 7.969037 0.000000\nSm Cd Pd\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Sm\n0.750000 0.750000 0.750000 Sm\n0.568550 0.302481 0.302481 Cd\n0.302481 0.568550 0.826489 Cd\n0.302481 0.826489 0.568550 Cd\n0.826489 0.302481 0.302481 Cd\n0.302481 0.302481 0.568550 Cd\n0.568550 0.826489 0.302481 Cd\n0.826489 0.568550 0.302481 Cd\n0.302481 0.302481 0.826489 Cd\n0.302481 0.568550 0.302481 Cd\n0.826489 0.302481 0.568550 Cd\n0.568550 0.302481 0.826489 Cd\n0.302481 0.826489 0.302481 Cd\n0.681450 0.947519 0.947519 Cd\n0.947519 0.681450 0.423511 Cd\n0.947519 0.423511 0.681450 Cd\n0.423511 0.947519 0.947519 Cd\n0.947519 0.947519 0.681450 Cd\n0.681450 0.423511 0.947519 Cd\n0.423511 0.681450 0.947519 Cd\n0.947519 0.947519 0.423511 Cd\n0.947519 0.681450 0.947519 Cd\n0.423511 0.947519 0.681450 Cd\n0.681450 0.947519 0.423511 Cd\n0.947519 0.423511 0.947519 Cd\n0.862044 0.862044 0.137956 Cd\n0.137956 0.137956 0.862044 Cd\n0.862044 0.137956 0.862044 Cd\n0.137956 0.862044 0.137956 Cd\n0.137956 0.862044 0.862044 Cd\n0.862044 0.137956 0.137956 Cd\n0.387956 0.387956 0.112044 Cd\n0.112044 0.112044 0.387956 Cd\n0.387956 0.112044 0.387956 Cd\n0.112044 0.387956 0.112044 Cd\n0.112044 0.387956 0.387956 Cd\n0.387956 0.112044 0.112044 Cd\n0.125000 0.625000 0.625000 Cd\n0.625000 0.125000 0.625000 Cd\n0.625000 0.625000 0.125000 Cd\n0.625000 0.625000 0.625000 Cd\n0.625000 0.125000 0.125000 Pd\n0.125000 0.625000 0.125000 Pd\n0.125000 0.125000 0.625000 Pd\n0.125000 0.125000 0.125000 Pd\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Sm",
"Cd",
"Pd"
],
"chemical_system": "Cd-Pd-Sm",
"density": 8.568568907567421,
"density_atomic": 0.04544753222737597,
"volume": 1012.1561665847995,
"volume_molar": 13.250754144077545,
"formula_full": "Sm2 Cd40 Pd4",
"formula_reduced": "Sm(Cd10Pd)2",
"formula_anonymous": "AB2C20",
"energy": -75.73259816,
"energy_per_atom": -1.6463608295652172,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.73259816,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2120858,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.090000Z",
"spacegroup": 227
},
{
"id": "mp-989624",
"created_at": "2022-09-04T14:44:30.886297Z",
"structure_string": "Ti4 P4 N12\n1.0\n4.357246 4.708596 0.000000\n-4.357246 4.708596 0.000000\n0.000000 1.006730 4.888672\nTi P N\n4 4 12\ndirect\n0.717594 0.282406 0.750000 Ti\n0.895927 0.104073 0.250000 Ti\n0.282406 0.717594 0.250000 Ti\n0.104073 0.895927 0.750000 Ti\n0.213360 0.386252 0.794427 P\n0.386252 0.213360 0.294427 P\n0.786640 0.613748 0.205573 P\n0.613748 0.786640 0.705573 P\n0.289482 0.419255 0.092426 N\n0.025274 0.215293 0.861345 N\n0.974726 0.784707 0.138655 N\n0.419255 0.289482 0.592426 N\n0.614182 0.146931 0.131457 N\n0.385818 0.853069 0.868543 N\n0.853069 0.385818 0.368543 N\n0.710518 0.580745 0.907574 N\n0.784707 0.974726 0.638655 N\n0.146931 0.614182 0.631457 N\n0.215293 0.025274 0.361345 N\n0.580745 0.710518 0.407574 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ti",
"P",
"N"
],
"chemical_system": "N-P-Ti",
"density": 4.001938142779773,
"density_atomic": 0.09970239504398577,
"volume": 200.5969865736584,
"volume_molar": 6.0401164458920045,
"formula_full": "Ti4 P4 N12",
"formula_reduced": "TiPN3",
"formula_anonymous": "ABC3",
"energy": -173.70828877000002,
"energy_per_atom": -8.6854144385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.37628877000003,
"band_gap": 0.5396000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.33e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.786000Z",
"spacegroup": 15
},
{
"id": "mp-568603",
"created_at": "2022-09-04T14:44:30.917853Z",
"structure_string": "In10 Se10 Cl2\n1.0\n4.177033 0.000000 0.000000\n0.000000 9.392848 0.000000\n0.000000 0.787462 15.636287\nIn Se Cl\n10 10 2\ndirect\n0.750000 0.232279 0.708327 In\n0.250000 0.392505 0.143782 In\n0.250000 0.048764 0.348528 In\n0.750000 0.607495 0.856218 In\n0.750000 0.951236 0.651472 In\n0.250000 0.767721 0.291673 In\n0.750000 0.870065 0.063280 In\n0.250000 0.661164 0.554060 In\n0.750000 0.338836 0.445940 In\n0.250000 0.129935 0.936720 In\n0.750000 0.679552 0.195643 Se\n0.250000 0.041060 0.103330 Se\n0.750000 0.467259 0.602431 Se\n0.250000 0.320448 0.804357 Se\n0.750000 0.958940 0.896670 Se\n0.250000 0.163439 0.501476 Se\n0.750000 0.211112 0.289684 Se\n0.750000 0.836561 0.498524 Se\n0.250000 0.788888 0.710316 Se\n0.250000 0.532741 0.397569 Se\n0.250000 0.672762 0.002166 Cl\n0.750000 0.327238 0.997834 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"In",
"Se",
"Cl"
],
"chemical_system": "Cl-In-Se",
"density": 5.43703734682273,
"density_atomic": 0.03586111981104505,
"volume": 613.477775259659,
"volume_molar": 16.79295234429687,
"formula_full": "In10 Se10 Cl2",
"formula_reduced": "In5Se5Cl",
"formula_anonymous": "AB5C5",
"energy": -84.34963995,
"energy_per_atom": -3.834074543181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.40163995,
"band_gap": 0.8961000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024839,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.280000Z",
"spacegroup": 11
},
{
"id": "mp-639724",
"created_at": "2022-09-04T14:44:30.858000Z",
"structure_string": "Si16 O32\n1.0\n4.981068 -7.075432 0.000000\n4.981068 7.075432 0.000000\n0.000000 0.000000 14.121463\nSi O\n16 32\ndirect\n0.049007 0.265643 0.981656 Si\n0.265643 0.049007 0.018344 Si\n0.734357 0.950993 0.518344 Si\n0.950993 0.734357 0.481656 Si\n0.950993 0.734357 0.018344 Si\n0.734357 0.950993 0.981656 Si\n0.265643 0.049007 0.481656 Si\n0.049007 0.265643 0.518344 Si\n0.891819 0.419601 0.140239 Si\n0.419601 0.891819 0.859761 Si\n0.580399 0.108181 0.359761 Si\n0.108181 0.580399 0.640239 Si\n0.108181 0.580399 0.859761 Si\n0.580399 0.108181 0.140239 Si\n0.419601 0.891819 0.640239 Si\n0.891819 0.419601 0.359761 Si\n0.887974 0.112026 0.950077 O\n0.112026 0.887974 0.049923 O\n0.887974 0.112026 0.549923 O\n0.112026 0.887974 0.450077 O\n0.012537 0.349097 0.078748 O\n0.349097 0.012537 0.921252 O\n0.650903 0.987463 0.421252 O\n0.987463 0.650903 0.578748 O\n0.987463 0.650903 0.921252 O\n0.650903 0.987463 0.078748 O\n0.349097 0.012537 0.578748 O\n0.012537 0.349097 0.421252 O\n0.203723 0.203723 0.000000 O\n0.796277 0.796277 0.500000 O\n0.796277 0.796277 0.000000 O\n0.203723 0.203723 0.500000 O\n0.095707 0.398844 0.896299 O\n0.398844 0.095707 0.103701 O\n0.601156 0.904293 0.603701 O\n0.904293 0.601156 0.396299 O\n0.904293 0.601156 0.103701 O\n0.601156 0.904293 0.896299 O\n0.398844 0.095707 0.396299 O\n0.095707 0.398844 0.603701 O\n0.950480 0.430530 0.250000 O\n0.430530 0.950480 0.750000 O\n0.569470 0.049520 0.250000 O\n0.049520 0.569470 0.750000 O\n0.701646 0.298354 0.129970 O\n0.298354 0.701646 0.870030 O\n0.701646 0.298354 0.370030 O\n0.298354 0.701646 0.629970 O\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.6037806370918983,
"density_atomic": 0.04822321013010498,
"volume": 995.3713133260361,
"volume_molar": 12.488054494407194,
"formula_full": "Si16 O32",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -401.42158224,
"energy_per_atom": -8.362949630000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.43758224,
"band_gap": 5.6202000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.18e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.686000Z",
"spacegroup": 63
},
{
"id": "mp-770286",
"created_at": "2022-09-04T14:44:30.922372Z",
"structure_string": "Li6 Sn2 B4 O12\n1.0\n-5.014354 0.000000 0.000000\n-0.047710 -7.254236 0.000000\n0.360324 2.834546 7.484251\nLi Sn B O\n6 2 4 12\ndirect\n0.820168 0.089074 0.938971 Li\n0.680522 0.942952 0.252296 Li\n0.672358 0.239754 0.622329 Li\n0.327642 0.760246 0.377671 Li\n0.319478 0.057048 0.747704 Li\n0.179832 0.910926 0.061029 Li\n0.867400 0.448009 0.326928 Sn\n0.132600 0.551991 0.673072 Sn\n0.833664 0.866901 0.573231 B\n0.657117 0.685205 0.896865 B\n0.342883 0.314795 0.103135 B\n0.166336 0.133099 0.426769 B\n0.895413 0.168160 0.392726 O\n0.776955 0.517635 0.776045 O\n0.796048 0.840959 0.010249 O\n0.716204 0.741410 0.406357 O\n0.692267 0.008937 0.690591 O\n0.626357 0.315711 0.108780 O\n0.373643 0.684289 0.891220 O\n0.307733 0.991063 0.309409 O\n0.283796 0.258590 0.593643 O\n0.203952 0.159041 0.989751 O\n0.223045 0.482365 0.223955 O\n0.104587 0.831840 0.607274 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Sn",
"B",
"O"
],
"chemical_system": "B-Li-O-Sn",
"density": 3.136988821919251,
"density_atomic": 0.08815688308757923,
"volume": 272.24193006185646,
"volume_molar": 6.831163431694064,
"formula_full": "Li6 Sn2 B4 O12",
"formula_reduced": "Li3Sn(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -164.55883782,
"energy_per_atom": -6.856618242500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.31483782,
"band_gap": 1.5029,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.33e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.281000Z",
"spacegroup": 2
},
{
"id": "mp-1216290",
"created_at": "2022-09-04T14:44:30.932466Z",
"structure_string": "V1 Pd3\n1.0\n8.983225 -1.387003 0.000000\n8.983225 1.387003 0.000000\n8.769073 0.000000 2.392796\nV Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 V\n0.254881 0.254881 0.254881 Pd\n0.500000 0.500000 0.500000 Pd\n0.745119 0.745119 0.745119 Pd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"V",
"Pd"
],
"chemical_system": "Pd-V",
"density": 10.309602575786599,
"density_atomic": 0.0670833347919995,
"volume": 59.62732789600448,
"volume_molar": 8.97710404331034,
"formula_full": "V1 Pd3",
"formula_reduced": "VPd3",
"formula_anonymous": "AB3",
"energy": -25.2516558,
"energy_per_atom": -6.31291395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.2516558,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019256,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.670000Z",
"spacegroup": 166
},
{
"id": "mp-3740",
"created_at": "2022-09-04T14:44:31.041161Z",
"structure_string": "Ti1 Ni2 Sn1\n1.0\n0.000000 3.057054 3.057054\n3.057054 0.000000 3.057054\n3.057054 3.057054 0.000000\nTi Ni Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Ni",
"Sn"
],
"chemical_system": "Ni-Sn-Ti",
"density": 8.25225710875099,
"density_atomic": 0.07000364682228236,
"volume": 57.13988030016158,
"volume_molar": 8.602610054428103,
"formula_full": "Ti1 Ni2 Sn1",
"formula_reduced": "TiNi2Sn",
"formula_anonymous": "ABC2",
"energy": -25.19445964,
"energy_per_atom": -6.29861491,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.19445964,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0055841,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.360000Z",
"spacegroup": 225
}
]
}