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{
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"results": [
{
"id": "mp-755184",
"created_at": "2022-09-04T14:41:30.709655Z",
"structure_string": "Sm8 Se8 O4\n1.0\n4.022955 0.000000 0.000000\n0.000000 7.175268 0.000000\n0.000000 0.000000 16.457091\nSm Se O\n8 8 4\ndirect\n0.250000 0.698192 0.038271 Sm\n0.250000 0.258877 0.161489 Sm\n0.750000 0.758877 0.338511 Sm\n0.750000 0.198192 0.461729 Sm\n0.250000 0.801808 0.538271 Sm\n0.250000 0.241123 0.661489 Sm\n0.750000 0.741123 0.838511 Sm\n0.750000 0.301808 0.961729 Sm\n0.750000 0.009982 0.099522 Se\n0.750000 0.551519 0.179478 Se\n0.250000 0.051519 0.320522 Se\n0.250000 0.509982 0.400478 Se\n0.750000 0.490018 0.599522 Se\n0.750000 0.948481 0.679478 Se\n0.250000 0.448481 0.820522 Se\n0.250000 0.990018 0.900478 Se\n0.250000 0.371749 0.030519 O\n0.750000 0.871749 0.469481 O\n0.250000 0.128251 0.530519 O\n0.750000 0.628251 0.969481 O\n",
"nsites": 20,
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"density": 6.636460335019878,
"density_atomic": 0.04210111750042007,
"volume": 475.0467728036067,
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"formula_full": "Sm8 Se8 O4",
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"spacegroup": 62
},
{
"id": "mp-1207104",
"created_at": "2022-09-04T14:41:30.711974Z",
"structure_string": "Cs2 K1 Ho1 Cl6\n1.0\n0.000000 5.655412 5.655412\n5.655412 0.000000 5.655412\n5.655412 5.655412 0.000000\nCs K Ho Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Ho\n0.732624 0.267376 0.267376 Cl\n0.267376 0.732624 0.732624 Cl\n0.267376 0.732624 0.267376 Cl\n0.732624 0.267376 0.732624 Cl\n0.267376 0.267376 0.732624 Cl\n0.732624 0.732624 0.267376 Cl\n",
"nsites": 10,
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"elements": [
"Cs",
"K",
"Ho",
"Cl"
],
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"density": 3.133037643595177,
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"volume": 361.7618306593538,
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"formula_full": "Cs2 K1 Ho1 Cl6",
"formula_reduced": "Cs2KHoCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.79634467,
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"updated_at": "2021-11-28T01:35:20.182000Z",
"spacegroup": 225
},
{
"id": "mp-554714",
"created_at": "2022-09-04T14:41:30.765941Z",
"structure_string": "Np4 O10\n1.0\n3.337058 4.635519 0.000000\n-3.337058 4.635519 0.000000\n0.000000 3.468681 7.247063\nNp O\n4 10\ndirect\n0.963284 0.036716 0.250000 Np\n0.500000 0.500000 0.000000 Np\n0.500000 0.500000 0.500000 Np\n0.036716 0.963284 0.750000 Np\n0.395629 0.604371 0.750000 O\n0.260484 0.198470 0.637952 O\n0.739516 0.801530 0.362048 O\n0.198470 0.260484 0.137952 O\n0.604371 0.395629 0.250000 O\n0.801530 0.739516 0.862048 O\n0.210168 0.807799 0.037537 O\n0.807799 0.210168 0.537537 O\n0.789832 0.192201 0.962463 O\n0.192201 0.789832 0.462463 O\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Np",
"O"
],
"chemical_system": "Np-O",
"density": 8.206015882054153,
"density_atomic": 0.06244157985751256,
"volume": 224.20957368386655,
"volume_molar": 9.6444400890274,
"formula_full": "Np4 O10",
"formula_reduced": "Np2O5",
"formula_anonymous": "A2B5",
"energy": -149.55001542,
"energy_per_atom": -10.682143958571428,
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"energy_uncorrected": -142.68001542,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:19.875000Z",
"spacegroup": 15
},
{
"id": "mp-1233224",
"created_at": "2022-09-04T14:41:30.598943Z",
"structure_string": "Mg1 Mn8 O13 F3\n1.0\n4.609414 0.001677 -4.957955\n0.252459 5.611524 0.224248\n4.938370 0.395654 5.254046\nMg Mn O F\n1 8 13 3\ndirect\n0.563143 0.984481 0.982686 Mg\n0.361899 0.369503 0.126339 Mn\n0.136453 0.692524 0.384826 Mn\n0.907586 0.189198 0.147985 Mn\n0.377193 0.131331 0.622116 Mn\n0.115623 0.836630 0.876703 Mn\n0.648243 0.884811 0.411457 Mn\n0.607865 0.574665 0.841729 Mn\n0.888189 0.350360 0.639073 Mn\n0.166965 0.118536 0.086007 O\n0.158283 0.618303 0.107955 O\n0.560465 0.611297 0.093275 O\n0.075928 0.608269 0.645561 O\n0.365241 0.914019 0.432714 O\n0.094093 0.102806 0.677345 O\n0.614730 0.141695 0.200552 O\n0.399499 0.838083 0.798034 O\n0.662514 0.120676 0.594074 O\n0.910568 0.898787 0.325285 O\n0.434881 0.311419 0.843157 O\n0.677222 0.595467 0.589951 O\n0.826287 0.352777 0.894608 O\n0.332979 0.405521 0.422744 F\n0.931144 0.394189 0.369882 F\n0.813008 0.847507 0.905943 F\n",
"nsites": 25,
"nelements": 4,
"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Mg-Mn-O",
"density": 4.442886077420853,
"density_atomic": 0.09178033734563507,
"volume": 272.3894978273248,
"volume_molar": 6.561471589847457,
"formula_full": "Mg1 Mn8 O13 F3",
"formula_reduced": "MgMn8O13F3",
"formula_anonymous": "AB3C8D13",
"energy": -195.28479206,
"energy_per_atom": -7.8113916824,
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"updated_at": "2021-11-28T01:35:22.205000Z",
"spacegroup": 1
},
{
"id": "mp-570844",
"created_at": "2022-09-04T14:41:30.646623Z",
"structure_string": "Ga12 Os4\n1.0\n6.553762 0.000000 0.000000\n0.000000 6.553762 0.000000\n0.000000 0.000000 6.836670\nGa Os\n12 4\ndirect\n0.654615 0.345385 0.735111 Ga\n0.654615 0.345385 0.264889 Ga\n0.845385 0.845385 0.764889 Ga\n0.154615 0.154615 0.764889 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.845385 0.845385 0.235111 Ga\n0.345385 0.654615 0.735111 Ga\n0.154615 0.154615 0.235111 Ga\n0.500000 0.000000 0.000000 Ga\n0.345385 0.654615 0.264889 Ga\n0.000000 0.500000 0.500000 Ga\n0.839690 0.160310 0.000000 Os\n0.660310 0.660310 0.500000 Os\n0.160310 0.839690 0.000000 Os\n0.339690 0.339690 0.500000 Os\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ga",
"Os"
],
"chemical_system": "Ga-Os",
"density": 9.034208569134739,
"density_atomic": 0.05448714260909906,
"volume": 293.64725757023064,
"volume_molar": 11.052406992974403,
"formula_full": "Ga12 Os4",
"formula_reduced": "Ga3Os",
"formula_anonymous": "AB3",
"energy": -85.53854368,
"energy_per_atom": -5.34615898,
"energy_above_hull": null,
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"band_gap": 0.6769999999999996,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.902000Z",
"spacegroup": 136
},
{
"id": "mp-569348",
"created_at": "2022-09-04T14:41:30.652340Z",
"structure_string": "Tl8 Ga8 Br32\n1.0\n11.616549 0.000000 0.000000\n0.000000 12.744943 0.000000\n0.000000 4.305933 12.379442\nTl Ga Br\n8 8 32\ndirect\n0.138617 0.702338 0.378816 Tl\n0.361383 0.702338 0.878816 Tl\n0.840392 0.795518 0.019000 Tl\n0.159608 0.204482 0.981000 Tl\n0.340392 0.204482 0.481000 Tl\n0.638617 0.297662 0.121184 Tl\n0.659608 0.795518 0.519000 Tl\n0.861383 0.297662 0.621184 Tl\n0.638179 0.482315 0.788513 Ga\n0.361821 0.517685 0.211487 Ga\n0.420831 0.002352 0.279127 Ga\n0.579169 0.997648 0.720873 Ga\n0.861821 0.482315 0.288513 Ga\n0.138179 0.517685 0.711487 Ga\n0.079169 0.002352 0.779127 Ga\n0.920831 0.997648 0.220873 Ga\n0.243897 0.024347 0.358097 Br\n0.743897 0.975653 0.141903 Br\n0.924275 0.902293 0.409403 Br\n0.125917 0.500157 0.896197 Br\n0.214983 0.646606 0.128579 Br\n0.954130 0.189278 0.182559 Br\n0.285017 0.646606 0.628579 Br\n0.325568 0.338319 0.200927 Br\n0.966733 0.581999 0.612792 Br\n0.575725 0.902293 0.909403 Br\n0.674432 0.661681 0.799073 Br\n0.825568 0.661681 0.299073 Br\n0.545870 0.189278 0.682559 Br\n0.533267 0.581999 0.112792 Br\n0.424275 0.097707 0.090597 Br\n0.714983 0.353394 0.371421 Br\n0.931495 0.081433 0.858411 Br\n0.075725 0.097707 0.590597 Br\n0.568505 0.081433 0.358411 Br\n0.256103 0.024347 0.858097 Br\n0.045870 0.810722 0.817441 Br\n0.756103 0.975653 0.641903 Br\n0.033267 0.418001 0.387208 Br\n0.466733 0.418001 0.887208 Br\n0.785017 0.353394 0.871421 Br\n0.625917 0.499843 0.603803 Br\n0.374083 0.500157 0.396197 Br\n0.174432 0.338319 0.700927 Br\n0.874083 0.499843 0.103803 Br\n0.454130 0.810722 0.317441 Br\n0.431495 0.918567 0.641589 Br\n0.068505 0.918567 0.141589 Br\n",
"nsites": 48,
"nelements": 3,
"elements": [
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"Ga",
"Br"
],
"chemical_system": "Br-Ga-Tl",
"density": 4.30334683422461,
"density_atomic": 0.026189375454238575,
"volume": 1832.8043020297196,
"volume_molar": 22.994594775742762,
"formula_full": "Tl8 Ga8 Br32",
"formula_reduced": "TlGaBr4",
"formula_anonymous": "ABC4",
"energy": -156.37385487,
"energy_per_atom": -3.257788643125,
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"updated_at": "2021-11-28T01:35:22.276000Z",
"spacegroup": 14
},
{
"id": "mp-865092",
"created_at": "2022-09-04T14:41:30.660294Z",
"structure_string": "Mg1 Ga1 Ni2\n1.0\n0.000000 2.955705 2.955705\n2.955705 0.000000 2.955705\n2.955705 2.955705 0.000000\nMg Ga Ni\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n",
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],
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"density": 6.797844558244274,
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"volume": 51.643213028704054,
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"formula_full": "Mg1 Ga1 Ni2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:26.244000Z",
"spacegroup": 225
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{
"id": "mp-774318",
"created_at": "2022-09-04T14:41:30.669933Z",
"structure_string": "Li10 Fe3 Co3 Ni2 O16\n1.0\n5.866228 0.000000 0.000000\n-2.909854 5.105889 0.000000\n-0.041987 -0.119745 9.715061\nLi Fe Co Ni O\n10 3 3 2 16\ndirect\n0.992340 0.980200 0.514075 Li\n0.982624 0.986353 0.019931 Li\n0.181523 0.801933 0.942183 Li\n0.365669 0.183677 0.441564 Li\n0.578051 0.776641 0.947265 Li\n0.176455 0.364783 0.943375 Li\n0.772895 0.583610 0.443380 Li\n0.317937 0.644460 0.717651 Li\n0.645147 0.319294 0.217729 Li\n0.799190 0.186690 0.436206 Li\n0.820268 0.646125 0.715748 Fe\n0.820097 0.151169 0.713838 Fe\n0.641712 0.817685 0.216284 Fe\n0.328782 0.152612 0.713023 Co\n0.151446 0.821533 0.213046 Co\n0.151575 0.325632 0.212661 Co\n0.660994 0.323208 0.972722 Ni\n0.320998 0.657768 0.468733 Ni\n0.007086 0.994505 0.825750 O\n0.996859 0.999096 0.321226 O\n0.304612 0.147591 0.101393 O\n0.157789 0.826678 0.600167 O\n0.493608 0.471218 0.832072 O\n0.007572 0.504329 0.327082 O\n0.304596 0.648107 0.100710 O\n0.648686 0.311862 0.595347 O\n0.497367 0.004195 0.832346 O\n0.468988 0.973666 0.330737 O\n0.156234 0.304405 0.596620 O\n0.824309 0.665032 0.097320 O\n0.468446 0.490653 0.329393 O\n0.977909 0.479612 0.833186 O\n0.667688 0.818594 0.591359 O\n0.825373 0.153123 0.098499 O\n",
"nsites": 34,
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],
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"density": 4.491746006781043,
"density_atomic": 0.11684310179420862,
"volume": 290.98850918801287,
"volume_molar": 5.154040476096373,
"formula_full": "Li10 Fe3 Co3 Ni2 O16",
"formula_reduced": "Li10Fe3Co3(NiO8)2",
"formula_anonymous": "A2B3C3D10E16",
"energy": -214.08048287,
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"spacegroup": 1
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{
"id": "mp-11241",
"created_at": "2022-09-04T14:41:30.679758Z",
"structure_string": "Dy1 Au2\n1.0\n-1.877879 1.877879 4.536955\n1.877879 -1.877879 4.536955\n1.877879 1.877879 -4.536955\nDy Au\n1 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.664588 0.664588 0.000000 Au\n0.335412 0.335412 0.000000 Au\n",
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"density": 14.437846160517298,
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"volume": 63.997008509939924,
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"formula_full": "Dy1 Au2",
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"updated_at": "2021-11-28T01:35:23.730000Z",
"spacegroup": 139
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{
"id": "mp-978034",
"created_at": "2022-09-04T14:41:30.681560Z",
"structure_string": "Rb3 Sm1\n1.0\n6.431041 0.000000 0.000000\n0.000000 6.431041 0.000000\n0.000000 0.000000 6.431041\nRb Sm\n3 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Sm\n",
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{
"id": "mp-554507",
"created_at": "2022-09-04T14:41:30.685973Z",
"structure_string": "Na4 Al2 Ni2 F14\n1.0\n-3.568549 3.713529 5.082335\n3.568549 -3.713529 5.082335\n3.568549 3.713529 -5.082335\nNa Al Ni F\n4 2 2 14\ndirect\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.677772 0.925754 0.378709 F\n0.047045 0.425754 0.247982 F\n0.878405 0.750000 0.128405 F\n0.694660 0.415873 0.278786 F\n0.677772 0.299063 0.752018 F\n0.637087 0.915873 0.721214 F\n0.121595 0.250000 0.871595 F\n0.305340 0.584127 0.721214 F\n0.362913 0.084127 0.278786 F\n0.322228 0.700937 0.247982 F\n0.047045 0.799063 0.621291 F\n0.322228 0.074246 0.621291 F\n0.952955 0.574246 0.752018 F\n0.952955 0.200937 0.378709 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Al",
"Ni",
"F"
],
"chemical_system": "Al-F-Na-Ni",
"density": 3.2624076906105555,
"density_atomic": 0.0816621701955024,
"volume": 269.40258809349723,
"volume_molar": 7.374455939124275,
"formula_full": "Na4 Al2 Ni2 F14",
"formula_reduced": "Na2AlNiF7",
"formula_anonymous": "ABC2D7",
"energy": -119.29385443,
"energy_per_atom": -5.422447928636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.74385443,
"band_gap": 4.5085,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000255,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.386000Z",
"spacegroup": 74
},
{
"id": "mp-1018099",
"created_at": "2022-09-04T14:41:31.031896Z",
"structure_string": "Ba2 N1 Cl1\n1.0\n7.781083 -2.078556 0.000000\n7.781083 2.078556 0.000000\n7.225840 0.000000 3.557090\nBa N Cl\n2 1 1\ndirect\n0.231392 0.231392 0.231392 Ba\n0.768608 0.768608 0.768608 Ba\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"N",
"Cl"
],
"chemical_system": "Ba-Cl-N",
"density": 4.677565301589107,
"density_atomic": 0.03476429002537818,
"volume": 115.06059801825296,
"volume_molar": 17.32277792989241,
"formula_full": "Ba2 N1 Cl1",
"formula_reduced": "Ba2NCl",
"formula_anonymous": "ABC2",
"energy": -20.200493320000003,
"energy_per_atom": -5.050123330000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.22549332,
"band_gap": 1.1298,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.541000Z",
"spacegroup": 166
}
]
}