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{
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"results": [
{
"id": "mp-1048012",
"created_at": "2022-09-04T14:45:59.497455Z",
"structure_string": "Ba2 Ca3 Tl2 Sn4 O12\n1.0\n-2.099620 2.099620 23.404797\n2.099620 -2.099620 23.404797\n2.099620 2.099620 -23.404797\nBa Ca Tl Sn O\n2 3 2 4 12\ndirect\n0.172442 0.172442 0.000000 Ba\n0.827558 0.827558 0.000000 Ba\n0.078216 0.078216 0.000000 Ca\n0.921784 0.921784 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.727482 0.727482 0.000000 Tl\n0.272518 0.272518 0.000000 Tl\n0.531874 0.531874 0.000000 Sn\n0.384755 0.384755 0.000000 Sn\n0.615245 0.615245 0.000000 Sn\n0.468126 0.468126 0.000000 Sn\n0.897095 0.397095 0.500000 O\n0.035878 0.535878 0.500000 O\n0.222707 0.222707 0.000000 O\n0.464122 0.964122 0.500000 O\n0.777293 0.777293 0.000000 O\n0.602905 0.102905 0.500000 O\n0.102905 0.602905 0.500000 O\n0.342185 0.342185 0.000000 O\n0.397095 0.897095 0.500000 O\n0.535878 0.035878 0.500000 O\n0.964122 0.464122 0.500000 O\n0.657815 0.657815 0.000000 O\n",
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"formula_full": "Ba2 Ca3 Tl2 Sn4 O12",
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"updated_at": "2021-11-28T01:37:15.826000Z",
"spacegroup": 139
},
{
"id": "mp-865945",
"created_at": "2022-09-04T14:45:59.533716Z",
"structure_string": "Lu1 In1 Ni2\n1.0\n0.000000 3.189362 3.189362\n3.189362 0.000000 3.189362\n3.189362 3.189362 0.000000\nLu In Ni\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 In\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"In",
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],
"chemical_system": "In-Lu-Ni",
"density": 10.420422963683238,
"density_atomic": 0.06164793719773621,
"volume": 64.88457167950277,
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"formula_full": "Lu1 In1 Ni2",
"formula_reduced": "LuInNi2",
"formula_anonymous": "ABC2",
"energy": -20.48723978,
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"updated_at": "2021-11-28T01:37:13.783000Z",
"spacegroup": 225
},
{
"id": "mp-1096160",
"created_at": "2022-09-04T14:45:59.545149Z",
"structure_string": "Sr2 In1 Hg1\n1.0\n-6.607176 6.733677 8.811030\n6.607176 -6.733677 8.811030\n6.607176 6.733677 -8.811030\nSr In Hg\n2 1 1\ndirect\n0.759600 0.000000 0.759600 Sr\n0.240400 0.000000 0.240400 Sr\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Hg-In-Sr",
"density": 0.5195942102289478,
"density_atomic": 0.0025509689008503815,
"volume": 1568.0316599181492,
"volume_molar": 236.07268430408863,
"formula_full": "Sr2 In1 Hg1",
"formula_reduced": "Sr2InHg",
"formula_anonymous": "ABC2",
"energy": -2.59934461,
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"updated_at": "2021-11-28T01:37:17.424000Z",
"spacegroup": 71
},
{
"id": "mp-1246124",
"created_at": "2022-09-04T14:45:59.550939Z",
"structure_string": "Sr6 Mo6 N10\n1.0\n6.129674 -0.005457 -0.026658\n-0.701548 7.327634 -0.021359\n-2.169802 -3.010461 8.117360\nSr Mo N\n6 6 10\ndirect\n0.820149 0.439711 0.619382 Sr\n0.179851 0.560289 0.380618 Sr\n0.662033 0.868530 0.890768 Sr\n0.337967 0.131470 0.109231 Sr\n0.653331 0.655422 0.206570 Sr\n0.346669 0.344578 0.793430 Sr\n0.901680 0.322097 0.964688 Mo\n0.098320 0.677903 0.035312 Mo\n0.704060 0.962636 0.574531 Mo\n0.295940 0.037364 0.425469 Mo\n0.124706 0.884165 0.699969 Mo\n0.875294 0.115835 0.300031 Mo\n0.975048 0.108188 0.796627 N\n0.024952 0.891812 0.203373 N\n0.852128 0.725389 0.510103 N\n0.147872 0.274611 0.489897 N\n0.755818 0.541372 0.910948 N\n0.244182 0.458628 0.089052 N\n0.396208 0.939784 0.623538 N\n0.603792 0.060216 0.376462 N\n0.193876 0.760336 0.867861 N\n0.806124 0.239664 0.132139 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
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],
"chemical_system": "Mo-N-Sr",
"density": 5.668059577152909,
"density_atomic": 0.06049044830445045,
"volume": 363.6937833436655,
"volume_molar": 9.955523440147715,
"formula_full": "Sr6 Mo6 N10",
"formula_reduced": "Sr3Mo3N5",
"formula_anonymous": "A3B3C5",
"energy": -173.54926310000002,
"energy_per_atom": -7.888602868181819,
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"updated_at": "2021-11-28T01:37:19.935000Z",
"spacegroup": 2
},
{
"id": "mp-806032",
"created_at": "2022-09-04T14:46:00.029299Z",
"structure_string": "Li3 V3 O3 F5\n1.0\n6.023462 0.000000 0.000000\n-3.007916 5.277923 0.000000\n-0.030430 -3.390066 5.050472\nLi V O F\n3 3 3 5\ndirect\n0.031102 0.041319 0.989636 Li\n0.106054 0.490272 0.639718 Li\n0.252711 0.988401 0.241558 Li\n0.125589 0.500663 0.124150 V\n0.112596 0.976088 0.636754 V\n0.592672 0.978781 0.635608 V\n0.448074 0.582593 0.844067 O\n0.816455 0.431053 0.397147 O\n0.934132 0.548891 0.841613 O\n0.844146 0.986978 0.389378 F\n0.366960 0.989357 0.387694 F\n0.405405 0.013828 0.858884 F\n0.883556 0.007152 0.862682 F\n0.330548 0.464623 0.401112 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.2746926805864036,
"density_atomic": 0.08719404856074477,
"volume": 160.5614171045944,
"volume_molar": 6.906596103063851,
"formula_full": "Li3 V3 O3 F5",
"formula_reduced": "Li3V3O3F5",
"formula_anonymous": "A3B3C3D5",
"energy": -66.03967115,
"energy_per_atom": -4.717119367857143,
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"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:19.742000Z",
"spacegroup": 1
},
{
"id": "mp-764630",
"created_at": "2022-09-04T14:45:59.637006Z",
"structure_string": "Cr12 Cu8 O48\n1.0\n9.012378 0.000000 0.000000\n0.000000 8.629781 0.000000\n0.000000 8.475995 12.189357\nCr Cu O\n12 8 48\ndirect\n0.751894 0.546749 0.491772 Cr\n0.620920 0.257949 0.850529 Cr\n0.886879 0.970867 0.143302 Cr\n0.120920 0.742051 0.649471 Cr\n0.386879 0.029133 0.356698 Cr\n0.251894 0.453251 0.008228 Cr\n0.748106 0.546749 0.991772 Cr\n0.613121 0.970867 0.643302 Cr\n0.879080 0.257949 0.350529 Cr\n0.113121 0.029133 0.856698 Cr\n0.379080 0.742051 0.149471 Cr\n0.248106 0.453251 0.508228 Cr\n0.971407 0.365692 0.886616 Cu\n0.471407 0.634308 0.613384 Cu\n0.030200 0.870947 0.382155 Cu\n0.530200 0.129053 0.117845 Cu\n0.469800 0.870947 0.882155 Cu\n0.969800 0.129053 0.617845 Cu\n0.528593 0.365692 0.386616 Cu\n0.028593 0.634308 0.113384 Cu\n0.119839 0.619857 0.445802 O\n0.113949 0.165241 0.902964 O\n0.330790 0.457750 0.608345 O\n0.427266 0.882215 0.188843 O\n0.632924 0.509652 0.588168 O\n0.805850 0.284330 0.836814 O\n0.577679 0.154197 0.981623 O\n0.004648 0.879021 0.248225 O\n0.717322 0.981928 0.184122 O\n0.828704 0.759896 0.432934 O\n0.532212 0.463995 0.773416 O\n0.032212 0.536005 0.726584 O\n0.940794 0.191990 0.045689 O\n0.440794 0.808010 0.454311 O\n0.328704 0.240104 0.067066 O\n0.217322 0.018072 0.315878 O\n0.077679 0.845803 0.518377 O\n0.504648 0.120979 0.251775 O\n0.305850 0.715670 0.663186 O\n0.132924 0.490348 0.911832 O\n0.830790 0.542250 0.891655 O\n0.613949 0.834759 0.597036 O\n0.927266 0.117785 0.311157 O\n0.619839 0.380143 0.054198 O\n0.380161 0.619857 0.945802 O\n0.072734 0.882215 0.688843 O\n0.386051 0.165241 0.402964 O\n0.169210 0.457750 0.108345 O\n0.867076 0.509652 0.088168 O\n0.694150 0.284330 0.336814 O\n0.495352 0.879021 0.748225 O\n0.922321 0.154197 0.481623 O\n0.782678 0.981928 0.684122 O\n0.671296 0.759896 0.932934 O\n0.559206 0.191990 0.545689 O\n0.059206 0.808010 0.954311 O\n0.967788 0.463995 0.273416 O\n0.467788 0.536005 0.226584 O\n0.171296 0.240104 0.567066 O\n0.282678 0.018072 0.815878 O\n0.995352 0.120979 0.751775 O\n0.422321 0.845803 0.018377 O\n0.194150 0.715670 0.163186 O\n0.367076 0.490348 0.411832 O\n0.572734 0.117785 0.811157 O\n0.669210 0.542250 0.391655 O\n0.886051 0.834759 0.097036 O\n0.880161 0.380143 0.554198 O\n",
"nsites": 68,
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"elements": [
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],
"chemical_system": "Cr-Cu-O",
"density": 3.328507644465859,
"density_atomic": 0.07172803649897669,
"volume": 948.0253931246274,
"volume_molar": 8.395797590368888,
"formula_full": "Cr12 Cu8 O48",
"formula_reduced": "Cr3(CuO6)2",
"formula_anonymous": "A2B3C12",
"energy": -473.52315507,
"energy_per_atom": -6.963575809852941,
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"updated_at": "2021-11-28T01:37:14.822000Z",
"spacegroup": 14
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{
"id": "mp-1233544",
"created_at": "2022-09-04T14:45:59.572171Z",
"structure_string": "Sr4 Tb2 Mg1 Ru2 O12\n1.0\n6.166040 -0.158800 -0.073359\n-0.158968 5.877841 0.020030\n-0.066318 0.029384 8.316409\nSr Tb Mg Ru O\n4 2 1 2 12\ndirect\n0.000635 0.497539 0.758437 Sr\n0.480146 0.953293 0.731876 Sr\n0.586310 0.872611 0.259174 Sr\n0.041740 0.601799 0.245615 Sr\n0.522355 0.454118 0.985066 Tb\n0.977096 0.012790 0.519481 Tb\n0.248079 0.181622 0.236491 Mg\n0.990851 0.016029 0.997058 Ru\n0.485785 0.485498 0.500740 Ru\n0.729025 0.182909 0.934610 O\n0.760813 0.694151 0.512436 O\n0.277757 0.890510 0.078658 O\n0.203595 0.308028 0.465318 O\n0.797347 0.717140 0.996742 O\n0.678459 0.220633 0.542114 O\n0.162798 0.330950 0.024493 O\n0.294078 0.783971 0.462392 O\n0.423428 0.523069 0.736394 O\n0.073626 0.973952 0.770581 O\n0.504897 0.432584 0.254814 O\n0.948681 0.033470 0.245324 O\n",
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],
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"volume": 301.1700222808597,
"volume_molar": 8.63661079460797,
"formula_full": "Sr4 Tb2 Mg1 Ru2 O12",
"formula_reduced": "Sr4Tb2Mg(RuO6)2",
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"energy": -152.27316123,
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"updated_at": "2021-11-28T01:37:20.166000Z",
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{
"id": "mp-1928",
"created_at": "2022-09-04T14:45:59.575218Z",
"structure_string": "Pu2 Mn4\n1.0\n0.000000 3.440658 3.440658\n3.440658 0.000000 3.440658\n3.440658 3.440658 0.000000\nPu Mn\n2 4\ndirect\n0.250000 0.250000 0.250000 Pu\n0.000000 0.000000 0.000000 Pu\n0.625000 0.125000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.625000 Mn\n",
"nsites": 6,
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"elements": [
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"density": 14.42699227758262,
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"volume": 81.46189598974675,
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"formula_full": "Pu2 Mn4",
"formula_reduced": "PuMn2",
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"updated_at": "2021-11-28T01:37:18.726000Z",
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{
"id": "mp-1223711",
"created_at": "2022-09-04T14:45:59.599292Z",
"structure_string": "La1 Ce1 Ge4 Pt4\n1.0\n4.398730 0.000000 0.000000\n0.000000 4.400183 0.000000\n0.000000 0.026236 10.035348\nLa Ce Ge Pt\n1 1 4 4\ndirect\n0.500000 0.746610 0.749167 La\n0.000000 0.247457 0.253151 Ce\n0.500000 0.261854 0.497164 Ge\n0.000000 0.760441 0.497738 Ge\n0.000000 0.234829 0.869316 Ge\n0.500000 0.731220 0.130889 Ge\n0.000000 0.259461 0.621452 Pt\n0.500000 0.762860 0.374776 Pt\n0.500000 0.230885 0.004369 Pt\n0.000000 0.732383 0.001978 Pt\n",
"nsites": 10,
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"elements": [
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"Ge",
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],
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"density": 11.540532116832196,
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"volume": 194.2363378852704,
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"formula_full": "La1 Ce1 Ge4 Pt4",
"formula_reduced": "LaCe(GePt)4",
"formula_anonymous": "ABC4D4",
"energy": -63.20610904,
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{
"id": "mp-1186293",
"created_at": "2022-09-04T14:46:00.016964Z",
"structure_string": "Nd5 Mg1\n1.0\n6.041230 -3.184060 0.000000\n6.041230 3.184060 0.000000\n4.363055 0.000000 5.253421\nNd Mg\n5 1\ndirect\n0.647475 0.352525 0.000000 Nd\n0.000000 0.647475 0.352525 Nd\n0.352525 0.000000 0.647475 Nd\n0.164945 0.164945 0.164945 Nd\n0.835055 0.835055 0.835055 Nd\n0.500000 0.500000 0.500000 Mg\n",
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{
"id": "mp-1202947",
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"structure_string": "Fe4 Re10 As24\n1.0\n0.000000 0.000000 -3.118138\n0.000000 -12.853607 0.000000\n-15.843794 0.000000 0.000000\nFe Re As\n4 10 24\ndirect\n0.500000 0.126949 0.345031 Fe\n0.500000 0.873051 0.654969 Fe\n0.000000 0.373051 0.845031 Fe\n0.000000 0.626949 0.154969 Fe\n0.500000 0.317140 0.104124 Re\n0.500000 0.682860 0.895876 Re\n0.000000 0.182860 0.604124 Re\n0.000000 0.817140 0.395876 Re\n0.500000 0.916263 0.261430 Re\n0.500000 0.083737 0.738570 Re\n0.000000 0.583737 0.761430 Re\n0.000000 0.416263 0.238570 Re\n0.500000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.500000 0.904536 0.097489 As\n0.500000 0.095464 0.902511 As\n0.000000 0.595464 0.597489 As\n0.000000 0.404536 0.402511 As\n0.500000 0.570188 0.259648 As\n0.500000 0.429812 0.740352 As\n0.000000 0.929812 0.759648 As\n0.000000 0.070188 0.240352 As\n0.500000 0.655529 0.406008 As\n0.500000 0.344471 0.593992 As\n0.000000 0.844471 0.906008 As\n0.000000 0.155529 0.093992 As\n0.500000 0.970035 0.420748 As\n0.500000 0.029965 0.579252 As\n0.000000 0.529965 0.920748 As\n0.000000 0.470035 0.079252 As\n0.500000 0.708063 0.059289 As\n0.500000 0.291937 0.940711 As\n0.000000 0.791937 0.559289 As\n0.000000 0.208063 0.440711 As\n0.500000 0.729216 0.740826 As\n0.500000 0.270784 0.259174 As\n0.000000 0.770784 0.240826 As\n0.000000 0.229216 0.759174 As\n",
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"elements": [
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],
"chemical_system": "As-Fe-Re",
"density": 10.155481512488663,
"density_atomic": 0.059841718988313204,
"volume": 635.0084964541412,
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"formula_full": "Fe4 Re10 As24",
"formula_reduced": "Fe2Re5As12",
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -275.07057845,
"band_gap": 0.0,
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"total_magnetization": 2.7900469,
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"updated_at": "2021-11-28T01:37:14.833000Z",
"spacegroup": 58
},
{
"id": "mp-1111245",
"created_at": "2022-09-04T14:45:59.607768Z",
"structure_string": "K2 Li1 Ta1 I6\n1.0\n0.000000 5.809688 5.809688\n5.809688 0.000000 5.809688\n5.809688 5.809688 0.000000\nK Li Ta I\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ta\n0.244288 0.244288 0.755712 I\n0.244288 0.755712 0.755712 I\n0.755712 0.755712 0.244288 I\n0.244288 0.755712 0.244288 I\n0.755712 0.244288 0.755712 I\n0.755712 0.244288 0.244288 I\n",
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],
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"density": 4.350585433212606,
"density_atomic": 0.025498320434963154,
"volume": 392.18269397415116,
"volume_molar": 23.61779386748342,
"formula_full": "K2 Li1 Ta1 I6",
"formula_reduced": "K2LiTaI6",
"formula_anonymous": "ABC2D6",
"energy": -35.91200125,
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"updated_at": "2021-11-28T01:37:14.658000Z",
"spacegroup": 225
}
]
}