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{
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"results": [
{
"id": "mp-1179443",
"created_at": "2022-09-04T14:42:54.679092Z",
"structure_string": "Si2 Se4\n1.0\n-2.965946 3.631551 4.695672\n2.965946 -3.631551 4.695672\n2.965946 3.631551 -4.695672\nSi Se\n2 4\ndirect\n0.000000 0.750000 0.750000 Si\n0.000000 0.250000 0.250000 Si\n0.954800 0.630077 0.324723 Se\n0.305354 0.130077 0.175277 Se\n0.045200 0.369923 0.675277 Se\n0.694646 0.869923 0.824723 Se\n",
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"formula_full": "Si2 Se4",
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{
"id": "mp-976262",
"created_at": "2022-09-04T14:42:54.473890Z",
"structure_string": "Li3 Mg3\n1.0\n1.664903 5.436594 0.000000\n-1.664903 5.436594 0.000000\n0.000000 2.336044 6.799858\nLi Mg\n3 3\ndirect\n0.157202 0.157202 0.150636 Li\n0.500000 0.500000 0.000000 Li\n0.842798 0.842798 0.849364 Li\n0.177742 0.177742 0.682894 Mg\n0.500000 0.500000 0.500000 Mg\n0.822258 0.822258 0.317106 Mg\n",
"nsites": 6,
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"elements": [
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"spacegroup": 12
},
{
"id": "mp-625998",
"created_at": "2022-09-04T14:42:50.355936Z",
"structure_string": "Li2 H2 O2\n1.0\n2.513497 -2.522808 0.000000\n2.513497 2.522808 0.000000\n0.000000 0.000000 4.556129\nLi H O\n2 2 2\ndirect\n0.460073 0.460073 0.500000 Li\n0.960073 0.960073 0.500000 Li\n0.420442 0.920442 0.103061 H\n0.920442 0.420442 0.896939 H\n0.458342 0.958342 0.310161 O\n0.958342 0.458342 0.689839 O\n",
"nsites": 6,
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"elements": [
"Li",
"H",
"O"
],
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"density": 1.376467399890619,
"density_atomic": 0.10383952002381518,
"volume": 57.78146893036413,
"volume_molar": 5.799468986970322,
"formula_full": "Li2 H2 O2",
"formula_reduced": "LiHO",
"formula_anonymous": "ABC",
"energy": -31.15245716,
"energy_per_atom": -5.1920761933333335,
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"total_magnetization": 8.63e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.706000Z",
"spacegroup": 39
},
{
"id": "mp-16266",
"created_at": "2022-09-04T14:42:50.696383Z",
"structure_string": "Ca2 Zn2 Si2\n1.0\n2.119958 -3.671876 0.000000\n2.119958 3.671876 0.000000\n0.000000 0.000000 8.232910\nCa Zn Si\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.250000 Zn\n0.666667 0.333333 0.750000 Zn\n0.666667 0.333333 0.250000 Si\n0.333333 0.666667 0.750000 Si\n",
"nsites": 6,
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"elements": [
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"Zn",
"Si"
],
"chemical_system": "Ca-Si-Zn",
"density": 3.4609674964291304,
"density_atomic": 0.04681150709124345,
"volume": 128.17361313116874,
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"formula_full": "Ca2 Zn2 Si2",
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"formula_anonymous": "ABC",
"energy": -19.94786834,
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"updated_at": "2021-11-28T01:35:51.137000Z",
"spacegroup": 194
},
{
"id": "mp-570155",
"created_at": "2022-09-04T14:42:57.108608Z",
"structure_string": "Pt2 N4\n1.0\n3.200256 0.000000 0.000000\n0.000000 3.764415 0.000000\n0.000000 0.000000 4.875880\nPt N\n2 4\ndirect\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.500000 0.350942 0.914890 N\n0.500000 0.649058 0.085110 N\n0.000000 0.149058 0.414890 N\n0.000000 0.850942 0.585110 N\n",
"nsites": 6,
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"elements": [
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"N"
],
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"density": 12.613580339340716,
"density_atomic": 0.10214474438159579,
"volume": 58.74017343060742,
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"formula_full": "Pt2 N4",
"formula_reduced": "PtN2",
"formula_anonymous": "AB2",
"energy": -43.96684521,
"energy_per_atom": -7.327807535000001,
"energy_above_hull": null,
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"band_gap": 0.591800000000001,
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"total_magnetization": 1.07e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.714000Z",
"spacegroup": 58
},
{
"id": "mp-1207340",
"created_at": "2022-09-04T14:42:53.952853Z",
"structure_string": "Dy2 Cu1 Sb3\n1.0\n11.433915 0.000000 0.000000\n0.000000 11.433915 0.000000\n0.000000 0.000000 43.275381\nDy Cu Sb\n2 1 3\ndirect\n0.500000 0.500000 0.245474 Dy\n0.500000 0.500000 0.754526 Dy\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.693335 Sb\n0.500000 0.500000 0.306665 Sb\n0.500000 0.500000 0.000000 Sb\n",
"nsites": 6,
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"elements": [
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"Cu",
"Sb"
],
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"density": 0.22125311365862002,
"density_atomic": 0.0010605238300357986,
"volume": 5657.5814989442215,
"volume_molar": 567.8458691302314,
"formula_full": "Dy2 Cu1 Sb3",
"formula_reduced": "Dy2CuSb3",
"formula_anonymous": "AB2C3",
"energy": -11.57485225,
"energy_per_atom": -1.9291420416666665,
"energy_above_hull": null,
"is_stable": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.075000Z",
"spacegroup": 123
},
{
"id": "mp-1224215",
"created_at": "2022-09-04T14:42:53.518821Z",
"structure_string": "Hf1 Zr1 Sb2 Rh2\n1.0\n7.563808 -2.312545 0.000000\n7.563808 2.312545 0.000000\n6.856775 0.000000 3.942550\nHf Zr Sb Rh\n1 1 2 2\ndirect\n0.625867 0.625867 0.625867 Hf\n0.125425 0.125425 0.125425 Zr\n0.998046 0.998046 0.998046 Sb\n0.500673 0.500673 0.500673 Sb\n0.748480 0.748480 0.748480 Rh\n0.251510 0.251510 0.251510 Rh\n",
"nsites": 6,
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"elements": [
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"Zr",
"Sb",
"Rh"
],
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"density": 8.656997139958914,
"density_atomic": 0.043502413913259624,
"volume": 137.92338080281075,
"volume_molar": 13.843233554826803,
"formula_full": "Hf1 Zr1 Sb2 Rh2",
"formula_reduced": "HfZr(SbRh)2",
"formula_anonymous": "ABC2D2",
"energy": -42.69476479,
"energy_per_atom": -7.115794131666667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:55.051000Z",
"spacegroup": 160
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{
"id": "mp-4738",
"created_at": "2022-09-04T14:42:46.064451Z",
"structure_string": "Pr2 Sc2 Ge2\n1.0\n-2.172642 2.172642 8.064729\n2.172642 -2.172642 8.064729\n2.172642 2.172642 -8.064729\nPr Sc Ge\n2 2 2\ndirect\n0.676446 0.676446 0.000000 Pr\n0.323554 0.323554 0.000000 Pr\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.121686 0.121686 0.000000 Ge\n0.878314 0.878314 0.000000 Ge\n",
"nsites": 6,
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"elements": [
"Pr",
"Sc",
"Ge"
],
"chemical_system": "Ge-Pr-Sc",
"density": 5.637927848855279,
"density_atomic": 0.03940262352624415,
"volume": 152.27412448827664,
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"formula_full": "Pr2 Sc2 Ge2",
"formula_reduced": "PrScGe",
"formula_anonymous": "ABC",
"energy": -35.71467858,
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"updated_at": "2021-11-28T01:35:57.810000Z",
"spacegroup": 139
},
{
"id": "mp-1206277",
"created_at": "2022-09-04T14:42:53.534180Z",
"structure_string": "Tb2 Zn1 Sb3\n1.0\n9.202676 0.000000 0.000000\n0.000000 9.202676 0.000000\n0.000000 0.000000 40.040695\nTb Zn Sb\n2 1 3\ndirect\n0.500000 0.500000 0.243068 Tb\n0.500000 0.500000 0.756932 Tb\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.691061 Sb\n0.500000 0.500000 0.308939 Sb\n0.500000 0.500000 0.000000 Sb\n",
"nsites": 6,
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"elements": [
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"Zn",
"Sb"
],
"chemical_system": "Sb-Tb-Zn",
"density": 0.36655071006493717,
"density_atomic": 0.001769381080884691,
"volume": 3391.016251287144,
"volume_molar": 340.3529530783118,
"formula_full": "Tb2 Zn1 Sb3",
"formula_reduced": "Tb2ZnSb3",
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"energy": -11.19840549,
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"updated_at": "2021-11-28T01:35:55.857000Z",
"spacegroup": 123
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{
"id": "mp-1041983",
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"structure_string": "Bi2 O4\n1.0\n1.782644 -3.087630 0.000000\n1.782644 3.087630 0.000000\n0.000000 0.000000 11.142238\nBi O\n2 4\ndirect\n0.000000 0.000000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.333333 0.666667 0.587306 O\n0.333333 0.666667 0.912694 O\n0.666667 0.333333 0.412694 O\n0.666667 0.333333 0.087306 O\n",
"nsites": 6,
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"O"
],
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"density": 6.524787185996844,
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"volume": 122.65698924152107,
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"formula_full": "Bi2 O4",
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"updated_at": "2021-11-28T01:35:57.312000Z",
"spacegroup": 194
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{
"id": "mp-568746",
"created_at": "2022-09-04T14:42:50.436852Z",
"structure_string": "Bi4 Pd2\n1.0\n2.170083 6.469045 0.000000\n-2.170083 6.469045 0.000000\n0.000000 1.253339 5.589550\nBi Pd\n4 2\ndirect\n0.156060 0.156060 0.684201 Bi\n0.843940 0.843940 0.315799 Bi\n0.575203 0.575203 0.204906 Bi\n0.424797 0.424797 0.795094 Bi\n0.225318 0.225318 0.169905 Pd\n0.774682 0.774682 0.830095 Pd\n",
"nsites": 6,
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"density": 11.096921577831472,
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"volume": 156.93628148449466,
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"formula_full": "Bi4 Pd2",
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"formula_anonymous": "AB2",
"energy": -27.35800583,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:52.346000Z",
"spacegroup": 12
},
{
"id": "mp-1094252",
"created_at": "2022-09-04T14:42:54.113539Z",
"structure_string": "Mg2 Sn4\n1.0\n1.692246 6.521877 0.000000\n-1.692246 6.521877 0.000000\n0.000000 2.149874 6.978297\nMg Sn\n2 4\ndirect\n0.529126 0.529126 0.199246 Mg\n0.470874 0.470874 0.800754 Mg\n0.817667 0.817667 0.135283 Sn\n0.132993 0.132993 0.466240 Sn\n0.867007 0.867007 0.533760 Sn\n0.182333 0.182333 0.864717 Sn\n",
"nsites": 6,
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"elements": [
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],
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"density": 5.642983189291873,
"density_atomic": 0.03895253309845044,
"volume": 154.03362818113322,
"volume_molar": 15.460203178004782,
"formula_full": "Mg2 Sn4",
"formula_reduced": "MgSn2",
"formula_anonymous": "AB2",
"energy": -19.39569409,
"energy_per_atom": -3.2326156816666667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:56.265000Z",
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}
]
}