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{
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"results": [
{
"id": "mp-1390196",
"created_at": "2022-09-04T14:44:12.940663Z",
"structure_string": "Co4 Se8\n1.0\n0.000000 4.884691 4.884691\n4.884691 0.000000 4.884691\n4.884691 4.884691 0.000000\nCo Se\n4 8\ndirect\n0.625000 0.625000 0.625000 Co\n0.125000 0.625000 0.625000 Co\n0.625000 0.125000 0.625000 Co\n0.625000 0.625000 0.125000 Co\n0.868495 0.394514 0.868495 Se\n0.381505 0.381505 0.855486 Se\n0.855486 0.381505 0.381505 Se\n0.381505 0.381505 0.381505 Se\n0.394514 0.868495 0.868495 Se\n0.868495 0.868495 0.868495 Se\n0.868495 0.868495 0.394514 Se\n0.381505 0.855486 0.381505 Se\n",
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"elements": [
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"density": 6.179219611815186,
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"volume": 233.0994686293391,
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"formula_full": "Co4 Se8",
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{
"id": "mp-1247591",
"created_at": "2022-09-04T14:44:12.945660Z",
"structure_string": "Sr2 Ca6 Mn8 O21\n1.0\n7.888276 0.012165 0.151253\n0.012371 7.709609 -0.005264\n0.151796 -0.005640 7.682921\nSr Ca Mn O\n2 6 8 21\ndirect\n0.241318 0.241638 0.240967 Sr\n0.764494 0.256020 0.269584 Sr\n0.263487 0.280939 0.730749 Ca\n0.242017 0.729278 0.239095 Ca\n0.264694 0.752570 0.692504 Ca\n0.750717 0.258367 0.754169 Ca\n0.754868 0.734601 0.264387 Ca\n0.744470 0.730842 0.772861 Ca\n0.018928 0.988693 0.968225 Mn\n0.994593 0.000798 0.525645 Mn\n0.001673 0.502867 0.002659 Mn\n0.005075 0.506886 0.502046 Mn\n0.487089 0.991205 0.996132 Mn\n0.510563 0.999743 0.491130 Mn\n0.500732 0.500284 0.987214 Mn\n0.505941 0.505857 0.507152 Mn\n0.884478 0.989817 0.772631 O\n0.993839 0.488164 0.253224 O\n0.026054 0.533364 0.753720 O\n0.512320 0.056672 0.240817 O\n0.513575 0.938642 0.744128 O\n0.480801 0.549371 0.747196 O\n0.234702 0.965055 0.055549 O\n0.238500 0.033310 0.547514 O\n0.262470 0.509492 0.033490 O\n0.264237 0.471289 0.480324 O\n0.775218 0.975595 0.431584 O\n0.742335 0.468637 0.997849 O\n0.749431 0.540381 0.504582 O\n0.010545 0.235272 0.997882 O\n0.970455 0.255963 0.521978 O\n0.955398 0.760471 0.035263 O\n0.047682 0.756914 0.477044 O\n0.484688 0.244108 0.946668 O\n0.539371 0.257957 0.531605 O\n0.542380 0.744929 0.046600 O\n0.470863 0.744011 0.435833 O\n",
"nsites": 37,
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"elements": [
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"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.235052004631248,
"density_atomic": 0.07921852958945014,
"volume": 467.06244349336475,
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"formula_full": "Sr2 Ca6 Mn8 O21",
"formula_reduced": "Sr2Ca6Mn8O21",
"formula_anonymous": "A2B6C8D21",
"energy": -285.30298682,
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"updated_at": "2021-11-28T01:36:30.604000Z",
"spacegroup": 1
},
{
"id": "mp-9592",
"created_at": "2022-09-04T14:44:12.973299Z",
"structure_string": "Yb1 Mn2 As2\n1.0\n1.994158 -3.453983 0.000000\n1.994158 3.453983 0.000000\n0.000000 0.000000 6.917264\nYb Mn As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.666667 0.333333 0.382910 Mn\n0.333333 0.666667 0.617090 Mn\n0.666667 0.333333 0.731747 As\n0.333333 0.666667 0.268253 As\n",
"nsites": 5,
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"elements": [
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"Mn",
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"chemical_system": "As-Mn-Yb",
"density": 7.541389806261016,
"density_atomic": 0.052471792061387676,
"volume": 95.28929361037282,
"volume_molar": 11.476910780852673,
"formula_full": "Yb1 Mn2 As2",
"formula_reduced": "Yb(MnAs)2",
"formula_anonymous": "AB2C2",
"energy": -31.697835000000005,
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"updated_at": "2021-11-28T01:36:28.084000Z",
"spacegroup": 164
},
{
"id": "mp-1217683",
"created_at": "2022-09-04T14:44:12.979075Z",
"structure_string": "Tb2 Al3 Pt1\n1.0\n4.678329 -2.775203 0.000000\n4.678329 2.775203 0.000000\n3.032068 0.000000 4.516092\nTb Al Pt\n2 3 1\ndirect\n0.625040 0.625040 0.625040 Tb\n0.374960 0.374960 0.374960 Tb\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 6,
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"elements": [
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"Al",
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],
"chemical_system": "Al-Pt-Tb",
"density": 8.409477335023984,
"density_atomic": 0.051164997567384816,
"volume": 117.26766901724054,
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"formula_full": "Tb2 Al3 Pt1",
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"formula_anonymous": "AB2C3",
"energy": -31.3072971,
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"updated_at": "2021-11-28T01:36:31.262000Z",
"spacegroup": 166
},
{
"id": "mp-1234540",
"created_at": "2022-09-04T14:44:12.802702Z",
"structure_string": "Ca1 Yb4 Ti2 O10\n1.0\n0.316524 5.573262 -0.633028\n-5.281644 2.415338 0.298617\n-3.423904 -1.049930 8.114566\nCa Yb Ti O\n1 4 2 10\ndirect\n0.542828 0.248018 0.015150 Ca\n0.675661 0.747725 0.731609 Yb\n0.556417 0.655731 0.327451 Yb\n0.284714 0.409184 0.601703 Yb\n0.256512 0.264543 0.268609 Yb\n0.005906 0.003720 0.530246 Ti\n0.112558 0.955081 0.930122 Ti\n0.817040 0.867538 0.956581 O\n0.313413 0.828859 0.478423 O\n0.092772 0.655556 0.724102 O\n0.721151 0.309070 0.804912 O\n0.368945 0.579571 0.101370 O\n0.986013 0.360657 0.402136 O\n0.606205 0.199102 0.506247 O\n0.235173 0.027036 0.747413 O\n0.241964 0.086022 0.076391 O\n0.751476 0.962587 0.351107 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
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"Ti",
"O"
],
"chemical_system": "Ca-O-Ti-Yb",
"density": 7.1106108906299825,
"density_atomic": 0.07368256546196258,
"volume": 230.71943672721292,
"volume_molar": 8.173087788465823,
"formula_full": "Ca1 Yb4 Ti2 O10",
"formula_reduced": "CaYb4Ti2O10",
"formula_anonymous": "AB2C4D10",
"energy": -129.16852694,
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"updated_at": "2021-11-28T01:36:35.283000Z",
"spacegroup": 1
},
{
"id": "mp-1025431",
"created_at": "2022-09-04T14:44:12.823666Z",
"structure_string": "Sm4 Pt4\n1.0\n4.590872 0.000000 0.000000\n0.000000 5.655147 0.000000\n0.000000 0.000000 7.253119\nSm Pt\n4 4\ndirect\n0.250000 0.637484 0.182532 Sm\n0.750000 0.362516 0.817468 Sm\n0.750000 0.137484 0.317468 Sm\n0.250000 0.862516 0.682532 Sm\n0.250000 0.152096 0.044263 Pt\n0.750000 0.847904 0.955737 Pt\n0.750000 0.652096 0.455737 Pt\n0.250000 0.347904 0.544263 Pt\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Pt-Sm",
"density": 12.184924908057127,
"density_atomic": 0.04248406860255694,
"volume": 188.3058817845547,
"volume_molar": 14.175056575531356,
"formula_full": "Sm4 Pt4",
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"updated_at": "2021-11-28T01:36:26.764000Z",
"spacegroup": 62
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{
"id": "mp-4157",
"created_at": "2022-09-04T14:44:12.829250Z",
"structure_string": "Sr4 N8 O24\n1.0\n7.918613 0.000000 0.000000\n0.000000 7.918613 0.000000\n0.000000 0.000000 7.918613\nSr N O\n4 8 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.342416 0.342416 0.342416 N\n0.342416 0.157584 0.842416 N\n0.157584 0.842416 0.342416 N\n0.842416 0.342416 0.157584 N\n0.657584 0.657584 0.657584 N\n0.157584 0.657584 0.842416 N\n0.842416 0.157584 0.657584 N\n0.657584 0.842416 0.157584 N\n0.770582 0.283593 0.027222 O\n0.216407 0.972778 0.270582 O\n0.229418 0.783593 0.472778 O\n0.270582 0.216407 0.972778 O\n0.270582 0.283593 0.472778 O\n0.472778 0.270582 0.283593 O\n0.283593 0.472778 0.270582 O\n0.216407 0.527222 0.770582 O\n0.972778 0.229418 0.716407 O\n0.716407 0.972778 0.229418 O\n0.027222 0.729418 0.783593 O\n0.527222 0.770582 0.216407 O\n0.783593 0.027222 0.729418 O\n0.770582 0.216407 0.527222 O\n0.729418 0.783593 0.027222 O\n0.229418 0.716407 0.972778 O\n0.729418 0.716407 0.527222 O\n0.527222 0.729418 0.716407 O\n0.716407 0.527222 0.729418 O\n0.783593 0.472778 0.229418 O\n0.027222 0.770582 0.283593 O\n0.283593 0.027222 0.770582 O\n0.972778 0.270582 0.216407 O\n0.472778 0.229418 0.783593 O\n",
"nsites": 36,
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"elements": [
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"density": 2.830991429733323,
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"formula_full": "Sr4 N8 O24",
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"updated_at": "2021-11-28T01:36:26.232000Z",
"spacegroup": 205
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{
"id": "mp-768965",
"created_at": "2022-09-04T14:42:56.095191Z",
"structure_string": "Ba8 Y8 Cl40\n1.0\n24.054426 0.000000 0.000000\n0.000000 7.216993 0.000000\n0.000000 6.693652 9.888586\nBa Y Cl\n8 8 40\ndirect\n0.542697 0.395069 0.756193 Ba\n0.266086 0.825220 0.492013 Ba\n0.042697 0.604931 0.743807 Ba\n0.766086 0.174780 0.007987 Ba\n0.233914 0.825220 0.992013 Ba\n0.957303 0.395069 0.256193 Ba\n0.733914 0.174780 0.507987 Ba\n0.457303 0.604931 0.243807 Ba\n0.370413 0.299585 0.964082 Y\n0.870413 0.700415 0.535918 Y\n0.106962 0.094947 0.132812 Y\n0.606962 0.905053 0.367188 Y\n0.393038 0.094947 0.632812 Y\n0.893038 0.905053 0.867188 Y\n0.129587 0.299585 0.464082 Y\n0.629587 0.700415 0.035918 Y\n0.119967 0.128772 0.904277 Cl\n0.363880 0.514079 0.505523 Cl\n0.161234 0.512137 0.569920 Cl\n0.920707 0.343482 0.756609 Cl\n0.588987 0.927030 0.140758 Cl\n0.345631 0.891551 0.165462 Cl\n0.276268 0.338044 0.838300 Cl\n0.209960 0.950631 0.207071 Cl\n0.972325 0.778660 0.443681 Cl\n0.503693 0.778138 0.435043 Cl\n0.776268 0.661956 0.661700 Cl\n0.003693 0.221862 0.064957 Cl\n0.472325 0.221340 0.056319 Cl\n0.709960 0.049369 0.292929 Cl\n0.420707 0.656518 0.743391 Cl\n0.661234 0.487863 0.930080 Cl\n0.845631 0.108449 0.334538 Cl\n0.088987 0.072970 0.359242 Cl\n0.863880 0.485921 0.994477 Cl\n0.619967 0.871228 0.595723 Cl\n0.380033 0.128772 0.404277 Cl\n0.136120 0.514079 0.005523 Cl\n0.911013 0.927030 0.640758 Cl\n0.154369 0.891551 0.665462 Cl\n0.338766 0.512137 0.069920 Cl\n0.579293 0.343482 0.256609 Cl\n0.290040 0.950631 0.707071 Cl\n0.527675 0.778660 0.943681 Cl\n0.996307 0.778138 0.935043 Cl\n0.223732 0.338044 0.338300 Cl\n0.496307 0.221862 0.564957 Cl\n0.027675 0.221340 0.556319 Cl\n0.790040 0.049369 0.792929 Cl\n0.723732 0.661956 0.161700 Cl\n0.654369 0.108449 0.834538 Cl\n0.411013 0.072970 0.859242 Cl\n0.079293 0.656518 0.243391 Cl\n0.838766 0.487863 0.430080 Cl\n0.636120 0.485921 0.494477 Cl\n0.880033 0.871228 0.095723 Cl\n",
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"volume": 1716.6647006810458,
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"formula_full": "Ba8 Y8 Cl40",
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"spacegroup": 14
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{
"id": "mp-1522338",
"created_at": "2022-09-04T14:42:56.188916Z",
"structure_string": "K1 Ca1 La1 W1 O6\n1.0\n0.000000 -4.299518 -4.299518\n4.299518 0.000000 -4.299518\n4.299518 -4.299518 -0.000000\nK Ca La W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n-0.000000 -0.000000 0.000000 La\n0.500000 0.500000 0.500000 W\n0.726786 0.273214 0.273214 O\n0.273214 0.726786 0.726786 O\n0.726786 0.273214 0.726786 O\n0.273214 0.726786 0.273214 O\n0.726786 0.726786 0.273214 O\n0.273214 0.273214 0.726786 O\n",
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"formula_full": "K1 Ca1 La1 W1 O6",
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{
"id": "mp-1105401",
"created_at": "2022-09-04T14:42:55.768651Z",
"structure_string": "Na2 Y2 Mn2 W2 O12\n1.0\n5.476254 0.000000 -0.019371\n0.000000 5.677692 0.000000\n0.008981 0.000000 7.999255\nNa Y Mn W O\n2 2 2 2 12\ndirect\n0.253231 0.737516 0.000966 Na\n0.746769 0.237516 0.999034 Na\n0.266008 0.836422 0.501751 Y\n0.733992 0.336422 0.498249 Y\n0.752839 0.780232 0.242992 Mn\n0.247161 0.280232 0.757008 Mn\n0.762679 0.769641 0.756510 W\n0.237321 0.269641 0.243490 W\n0.569056 0.045156 0.677097 O\n0.430944 0.545156 0.322903 O\n0.530381 0.078720 0.321045 O\n0.469619 0.578720 0.678955 O\n0.937849 0.436058 0.224878 O\n0.062151 0.936058 0.775122 O\n0.910669 0.465208 0.784746 O\n0.089331 0.965208 0.215254 O\n0.866341 0.725467 0.506936 O\n0.133659 0.225467 0.493064 O\n0.670307 0.808988 0.979485 O\n0.329693 0.308988 0.020515 O\n",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.33269717,
"band_gap": 2.7564,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:53.341000Z",
"spacegroup": 4
},
{
"id": "mp-631442",
"created_at": "2022-09-04T14:42:55.770409Z",
"structure_string": "V2 Cu1 Br1\n1.0\n0.000000 3.055486 3.055486\n3.055486 0.000000 3.055486\n3.055486 3.055486 0.000000\nV Cu Br\n2 1 1\ndirect\n0.750000 0.750000 0.750000 V\n0.250000 0.250000 0.250000 V\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
"nelements": 3,
"elements": [
"V",
"Cu",
"Br"
],
"chemical_system": "Br-Cu-V",
"density": 7.140591307147658,
"density_atomic": 0.07011147456907312,
"volume": 57.05200218060227,
"volume_molar": 8.589379694285345,
"formula_full": "V2 Cu1 Br1",
"formula_reduced": "V2CuBr",
"formula_anonymous": "ABC2",
"energy": -21.84452765,
"energy_per_atom": -5.4611319125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.31052765,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4110302,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.427000Z",
"spacegroup": 225
},
{
"id": "mp-975013",
"created_at": "2022-09-04T14:42:55.772074Z",
"structure_string": "Rb3 Dy1\n1.0\n0.000000 5.091912 5.091912\n5.091912 0.000000 5.091912\n5.091912 5.091912 0.000000\nRb Dy\n3 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Dy\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rb",
"Dy"
],
"chemical_system": "Dy-Rb",
"density": 2.6344521741211633,
"density_atomic": 0.015149117265248547,
"volume": 264.0417873836013,
"volume_molar": 39.75242025365098,
"formula_full": "Rb3 Dy1",
"formula_reduced": "Rb3Dy",
"formula_anonymous": "AB3",
"energy": -4.9813701,
"energy_per_atom": -1.245342525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.9813701,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2569921,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.662000Z",
"spacegroup": 225
}
]
}