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{
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"results": [
{
"id": "mp-753603",
"created_at": "2022-09-04T14:40:30.280555Z",
"structure_string": "Li8 Mn4 O4 F12\n1.0\n-0.120196 0.001214 5.023322\n5.766207 -0.000152 0.141478\n-0.000321 10.274103 0.002478\nLi Mn O F\n8 4 4 12\ndirect\n0.990911 0.248738 0.271507 Li\n0.990907 0.748997 0.271591 Li\n0.508712 0.251226 0.771696 Li\n0.508678 0.751007 0.771648 Li\n0.503440 0.249329 0.207614 Li\n0.503434 0.749448 0.207628 Li\n0.996418 0.250696 0.707818 Li\n0.996363 0.750592 0.707630 Li\n0.523424 0.500633 0.505702 Mn\n0.976561 0.999215 0.005410 Mn\n0.523410 0.000841 0.505763 Mn\n0.976922 0.499262 0.005621 Mn\n0.704573 0.250756 0.582379 O\n0.704591 0.750727 0.582389 O\n0.795689 0.249281 0.082099 O\n0.795624 0.749311 0.082139 O\n0.729668 0.999486 0.320587 F\n0.729654 0.499486 0.320519 F\n0.770219 0.500581 0.820709 F\n0.770173 0.000431 0.820539 F\n0.238235 0.499119 0.185845 F\n0.238268 0.999134 0.185781 F\n0.261688 0.000884 0.685941 F\n0.261700 0.500881 0.685875 F\n0.202584 0.249287 0.926208 F\n0.202579 0.749260 0.926215 F\n0.297768 0.250673 0.426585 F\n0.297807 0.750718 0.426570 F\n",
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"formula_full": "Li8 Mn4 O4 F12",
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},
{
"id": "mp-1043328",
"created_at": "2022-09-04T14:40:30.344488Z",
"structure_string": "Ca2 Mo4 O10\n1.0\n4.255222 0.000000 0.000000\n-2.127611 5.480229 0.000000\n0.000000 0.000000 11.605299\nCa Mo O\n2 4 10\ndirect\n0.896418 0.792834 0.750000 Ca\n0.103583 0.207167 0.250000 Ca\n0.205864 0.411729 0.594702 Mo\n0.794137 0.588272 0.405297 Mo\n0.794137 0.588272 0.094703 Mo\n0.205864 0.411729 0.905298 Mo\n0.701417 0.402833 0.250000 O\n0.298584 0.597168 0.750000 O\n0.254992 0.509983 0.075041 O\n0.745010 0.490018 0.924959 O\n0.745010 0.490018 0.575041 O\n0.254992 0.509983 0.424958 O\n0.042290 0.084579 0.619083 O\n0.957710 0.915420 0.380917 O\n0.042290 0.084579 0.880917 O\n0.957710 0.915420 0.119084 O\n",
"nsites": 16,
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"elements": [
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"Mo",
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],
"chemical_system": "Ca-Mo-O",
"density": 3.82819261081355,
"density_atomic": 0.05912112905176205,
"volume": 270.6308261804607,
"volume_molar": 10.186105807836421,
"formula_full": "Ca2 Mo4 O10",
"formula_reduced": "CaMo2O5",
"formula_anonymous": "AB2C5",
"energy": -131.15683753000002,
"energy_per_atom": -8.197302345625001,
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"updated_at": "2021-11-28T01:34:57.639000Z",
"spacegroup": 63
},
{
"id": "mp-1028283",
"created_at": "2022-09-04T14:40:30.386463Z",
"structure_string": "Mg14 V1 B1\n1.0\n6.218626 0.000000 0.000000\n-3.109313 5.385488 0.000000\n0.000000 0.000000 9.977395\nMg V B\n14 1 1\ndirect\n0.170738 0.835368 0.125000 Mg\n0.163943 0.831971 0.625000 Mg\n0.664632 0.329262 0.125000 Mg\n0.668029 0.336057 0.625000 Mg\n0.664632 0.835368 0.125000 Mg\n0.668029 0.831971 0.625000 Mg\n0.325749 0.174251 0.381656 Mg\n0.325749 0.174251 0.868344 Mg\n0.325749 0.651498 0.381656 Mg\n0.325749 0.651498 0.868344 Mg\n0.848502 0.174251 0.381656 Mg\n0.848502 0.174251 0.868344 Mg\n0.833333 0.666667 0.372509 Mg\n0.833333 0.666667 0.877491 Mg\n0.166667 0.333333 0.125000 V\n0.166667 0.333333 0.625000 B\n",
"nsites": 16,
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"elements": [
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"density": 1.997849597635891,
"density_atomic": 0.0478832164803929,
"volume": 334.14630795639306,
"volume_molar": 12.57672563092317,
"formula_full": "Mg14 V1 B1",
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"spacegroup": 187
},
{
"id": "mp-1212438",
"created_at": "2022-09-04T14:40:30.402471Z",
"structure_string": "Hf18 B2 W8\n1.0\n4.292727 -7.435221 0.000000\n4.292727 7.435221 0.000000\n0.000000 0.000000 8.545728\nHf B W\n18 2 8\ndirect\n0.538842 0.077684 0.250000 Hf\n0.461158 0.922316 0.750000 Hf\n0.922316 0.461158 0.250000 Hf\n0.077684 0.538842 0.750000 Hf\n0.538842 0.461158 0.250000 Hf\n0.461158 0.538842 0.750000 Hf\n0.202994 0.405987 0.055413 Hf\n0.797006 0.594013 0.944587 Hf\n0.594013 0.797006 0.055413 Hf\n0.797006 0.594013 0.555413 Hf\n0.405987 0.202994 0.944587 Hf\n0.202994 0.405987 0.444587 Hf\n0.202994 0.797006 0.055413 Hf\n0.405987 0.202994 0.555413 Hf\n0.797006 0.202994 0.944587 Hf\n0.594013 0.797006 0.444587 Hf\n0.797006 0.202994 0.555413 Hf\n0.202994 0.797006 0.444587 Hf\n0.333333 0.666667 0.250000 B\n0.666667 0.333333 0.750000 B\n0.000000 0.000000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.888541 0.777082 0.250000 W\n0.111459 0.222918 0.750000 W\n0.222918 0.111459 0.250000 W\n0.777082 0.888541 0.750000 W\n0.888541 0.111459 0.250000 W\n0.111459 0.888541 0.750000 W\n",
"nsites": 28,
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"elements": [
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"B",
"W"
],
"chemical_system": "B-Hf-W",
"density": 14.322454963775446,
"density_atomic": 0.05132770169893938,
"volume": 545.5143922911823,
"volume_molar": 11.732730203511995,
"formula_full": "Hf18 B2 W8",
"formula_reduced": "Hf9BW4",
"formula_anonymous": "AB4C9",
"energy": -300.81075152,
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"updated_at": "2021-11-28T01:35:04.918000Z",
"spacegroup": 194
},
{
"id": "mp-865186",
"created_at": "2022-09-04T14:40:30.415944Z",
"structure_string": "Mg1 Ga1 Ir2\n1.0\n0.000000 3.072442 3.072442\n3.072442 0.000000 3.072442\n3.072442 3.072442 0.000000\nMg Ga Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ga\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 4,
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"elements": [
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"Ga",
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],
"chemical_system": "Ga-Ir-Mg",
"density": 13.69668517430213,
"density_atomic": 0.06895708841542865,
"volume": 58.00708950908996,
"volume_molar": 8.733171452541477,
"formula_full": "Mg1 Ga1 Ir2",
"formula_reduced": "MgGaIr2",
"formula_anonymous": "ABC2",
"energy": -24.16579511,
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"updated_at": "2021-11-28T01:35:05.448000Z",
"spacegroup": 225
},
{
"id": "mp-770821",
"created_at": "2022-09-04T14:40:30.417171Z",
"structure_string": "Na2 Fe2 As2 C2 O14\n1.0\n9.352074 0.000000 0.016559\n0.000000 6.681705 0.000000\n0.240937 0.000000 5.392122\nNa Fe As C O\n2 2 2 2 14\ndirect\n0.230550 0.482563 0.232728 Na\n0.769450 0.982563 0.767272 Na\n0.352060 0.762840 0.792648 Fe\n0.647940 0.262840 0.207352 Fe\n0.428441 0.253567 0.722235 As\n0.571559 0.753567 0.277765 As\n0.082434 0.745756 0.724460 C\n0.917566 0.245756 0.275540 C\n0.049610 0.251528 0.307471 O\n0.134213 0.748665 0.942497 O\n0.177384 0.738610 0.541003 O\n0.322550 0.051173 0.787634 O\n0.325904 0.457816 0.801216 O\n0.411610 0.740291 0.133430 O\n0.470213 0.265039 0.405435 O\n0.529787 0.765039 0.594565 O\n0.588390 0.240291 0.866570 O\n0.674096 0.957816 0.198784 O\n0.677450 0.551173 0.212366 O\n0.822616 0.238610 0.458997 O\n0.865787 0.248665 0.057503 O\n0.950390 0.751528 0.692529 O\n",
"nsites": 22,
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"elements": [
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"As",
"C",
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],
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"density": 2.737995326385085,
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"formula_full": "Na2 Fe2 As2 C2 O14",
"formula_reduced": "NaFeAsCO7",
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"energy": -154.30507097,
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{
"id": "mp-1216082",
"created_at": "2022-09-04T14:40:30.422005Z",
"structure_string": "Y4 Mn2 S8\n1.0\n1.898910 -6.200332 0.000000\n1.898910 6.200332 0.000000\n0.000000 0.000000 12.905283\nY Mn S\n4 2 8\ndirect\n0.381301 0.618699 0.784567 Y\n0.618699 0.381301 0.284567 Y\n0.137401 0.862599 0.581955 Y\n0.862599 0.137401 0.081955 Y\n0.126548 0.873452 0.945744 Mn\n0.873452 0.126548 0.445744 Mn\n0.790715 0.209285 0.634447 S\n0.209285 0.790715 0.134447 S\n0.490269 0.509731 0.995874 S\n0.509731 0.490269 0.495874 S\n0.760069 0.239931 0.895532 S\n0.239931 0.760069 0.395532 S\n0.038425 0.961575 0.769880 S\n0.961575 0.038425 0.269880 S\n",
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"formula_full": "Y4 Mn2 S8",
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{
"id": "mp-1026729",
"created_at": "2022-09-04T14:40:30.423615Z",
"structure_string": "La1 Mg14 Bi1\n1.0\n6.611075 0.046698 0.000000\n-3.265095 5.655311 0.000000\n0.000000 0.000000 10.532394\nLa Mg Bi\n1 14 1\ndirect\n0.167365 0.333682 0.125000 La\n0.165892 0.332945 0.625000 Mg\n0.165117 0.832558 0.625000 Mg\n0.666172 0.328864 0.125000 Mg\n0.666792 0.334016 0.625000 Mg\n0.666172 0.837307 0.125000 Mg\n0.666792 0.832776 0.625000 Mg\n0.338203 0.168337 0.385445 Mg\n0.338203 0.168337 0.864555 Mg\n0.338203 0.669867 0.385445 Mg\n0.338203 0.669867 0.864555 Mg\n0.828085 0.164043 0.382087 Mg\n0.828085 0.164043 0.867913 Mg\n0.828335 0.664168 0.375932 Mg\n0.828335 0.664168 0.874068 Mg\n0.170044 0.835022 0.125000 Bi\n",
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"formula_full": "La1 Mg14 Bi1",
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"spacegroup": 38
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{
"id": "mp-12570",
"created_at": "2022-09-04T14:40:30.459059Z",
"structure_string": "Th1 B12\n1.0\n0.000000 3.800416 3.800416\n3.800416 0.000000 3.800416\n3.800416 3.800416 0.000000\nTh B\n1 12\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.837384 0.500000 B\n0.837384 0.162616 0.500000 B\n0.500000 0.837384 0.162616 B\n0.837384 0.500000 0.500000 B\n0.500000 0.500000 0.162616 B\n0.500000 0.162616 0.837384 B\n0.162616 0.500000 0.500000 B\n0.500000 0.500000 0.837384 B\n0.500000 0.162616 0.500000 B\n0.162616 0.837384 0.500000 B\n0.837384 0.500000 0.162616 B\n0.162616 0.500000 0.837384 B\n",
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{
"id": "mp-1376556",
"created_at": "2022-09-04T14:40:30.380225Z",
"structure_string": "Zn6 Co4 O14\n1.0\n2.524108 -9.037848 0.000000\n2.524108 9.037848 0.000000\n0.000000 0.000000 5.061081\nZn Co O\n6 4 14\ndirect\n0.247175 0.247175 0.294332 Zn\n0.752825 0.752825 0.794332 Zn\n0.034774 0.429411 0.198080 Zn\n0.965226 0.570589 0.698080 Zn\n0.429411 0.034774 0.198080 Zn\n0.570589 0.965226 0.698080 Zn\n0.849570 0.647542 0.248064 Co\n0.150430 0.352458 0.748064 Co\n0.352458 0.150430 0.748064 Co\n0.647542 0.849570 0.248064 Co\n0.650898 0.053551 0.308230 O\n0.349102 0.946449 0.808230 O\n0.946449 0.349102 0.808230 O\n0.053551 0.650898 0.308230 O\n0.440881 0.699111 0.938803 O\n0.559119 0.300889 0.438803 O\n0.300889 0.559119 0.438803 O\n0.699111 0.440881 0.938803 O\n0.994576 0.145980 0.059771 O\n0.005424 0.854020 0.559771 O\n0.630226 0.630226 0.179770 O\n0.369774 0.369774 0.679770 O\n0.145980 0.994576 0.059771 O\n0.854020 0.005424 0.559771 O\n",
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{
"id": "mp-7609",
"created_at": "2022-09-04T14:40:30.403136Z",
"structure_string": "Sb4 O4 F4\n1.0\n4.157385 0.000000 0.000000\n0.000000 5.820454 0.000000\n0.000000 0.000000 8.928411\nSb O F\n4 4 4\ndirect\n0.250000 0.295088 0.569217 Sb\n0.750000 0.704912 0.430783 Sb\n0.750000 0.795088 0.930783 Sb\n0.250000 0.204912 0.069217 Sb\n0.250000 0.590796 0.448791 O\n0.250000 0.909204 0.948791 O\n0.750000 0.090796 0.051209 O\n0.750000 0.409204 0.551209 O\n0.750000 0.943073 0.728920 F\n0.750000 0.556927 0.228920 F\n0.250000 0.443073 0.771080 F\n0.250000 0.056927 0.271080 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-O-Sb",
"density": 4.819333464824104,
"density_atomic": 0.055543080941655255,
"volume": 216.0485121919199,
"volume_molar": 10.84228792840265,
"formula_full": "Sb4 O4 F4",
"formula_reduced": "SbOF",
"formula_anonymous": "ABC",
"energy": -70.35834946,
"energy_per_atom": -5.863195788333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.76234946,
"band_gap": 3.3084,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0061914,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.811000Z",
"spacegroup": 62
},
{
"id": "mp-676106",
"created_at": "2022-09-04T14:40:28.372766Z",
"structure_string": "Nd1 Zr9 O20\n1.0\n6.359394 0.000000 0.000000\n-2.102964 7.041469 0.000000\n-1.077070 -2.241162 7.839016\nNd Zr O\n1 9 20\ndirect\n0.000000 0.500000 0.000000 Nd\n0.798503 0.600004 0.598702 Zr\n0.600047 0.199308 0.200648 Zr\n0.798984 0.098584 0.598293 Zr\n0.399953 0.800692 0.799352 Zr\n0.600169 0.700718 0.200224 Zr\n0.201497 0.399996 0.401298 Zr\n0.399831 0.299282 0.799776 Zr\n0.000000 0.000000 0.000000 Zr\n0.201016 0.901416 0.401707 Zr\n0.645841 0.925894 0.047989 O\n0.445547 0.525379 0.646727 O\n0.630176 0.419125 0.054916 O\n0.733479 0.366369 0.735041 O\n0.258260 0.126404 0.250495 O\n0.446484 0.021729 0.648878 O\n0.553516 0.978271 0.351122 O\n0.050369 0.738409 0.840942 O\n0.741740 0.873596 0.749505 O\n0.369824 0.580875 0.945084 O\n0.853821 0.327330 0.452061 O\n0.266521 0.633631 0.264959 O\n0.554453 0.474621 0.353273 O\n0.150182 0.174915 0.546400 O\n0.052536 0.207535 0.839720 O\n0.947464 0.792465 0.160280 O\n0.849818 0.825085 0.453600 O\n0.354159 0.074106 0.952011 O\n0.146179 0.672670 0.547939 O\n0.949631 0.261591 0.159058 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Nd",
"Zr",
"O"
],
"chemical_system": "Nd-O-Zr",
"density": 6.079877136818689,
"density_atomic": 0.085463504887191,
"volume": 351.0270265606238,
"volume_molar": 7.046447215041118,
"formula_full": "Nd1 Zr9 O20",
"formula_reduced": "NdZr9O20",
"formula_anonymous": "AB9C20",
"energy": -290.74863518,
"energy_per_atom": -9.691621172666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.00863518,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017642,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.656000Z",
"spacegroup": 2
}
]
}