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{
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{
"id": "mp-1235232",
"created_at": "2022-09-04T14:39:05.194008Z",
"structure_string": "Sr2 Li1 Yb1 U1 O6\n1.0\n-4.263842 -4.263842 0.000000\n-4.263842 0.000000 -4.263842\n0.379384 -4.643226 -4.643226\nSr Li Yb U O\n2 1 1 1 6\ndirect\n0.693618 0.693618 0.919146 Sr\n0.251983 0.251983 0.244052 Sr\n0.866038 0.866038 0.401885 Li\n0.498932 0.498932 0.503206 Yb\n0.016538 0.016538 0.950385 U\n0.765687 0.765687 0.217601 O\n0.249968 0.249968 0.744925 O\n0.755140 0.249968 0.744925 O\n0.251025 0.765687 0.217601 O\n0.249968 0.755140 0.744925 O\n0.765687 0.251025 0.217601 O\n",
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"formula_full": "Sr2 Li1 Yb1 U1 O6",
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"spacegroup": 160
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{
"id": "mp-1047618",
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"structure_string": "V4 O8\n1.0\n1.488171 -4.727870 0.000000\n1.488171 4.727870 0.000000\n0.000000 0.000000 9.907757\nV O\n4 8\ndirect\n0.135457 0.864543 0.075761 V\n0.864543 0.135457 0.924239 V\n0.135457 0.864543 0.424239 V\n0.864543 0.135457 0.575761 V\n0.764067 0.235933 0.398749 O\n0.235933 0.764067 0.601251 O\n0.235933 0.764067 0.898749 O\n0.764067 0.235933 0.101251 O\n0.075771 0.924229 0.250000 O\n0.924229 0.075771 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
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],
"chemical_system": "O-V",
"density": 3.951399904002629,
"density_atomic": 0.08607113705584982,
"volume": 139.4195593374518,
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"formula_full": "V4 O8",
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"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:34:28.894000Z",
"spacegroup": 63
},
{
"id": "mp-561748",
"created_at": "2022-09-04T14:39:05.188267Z",
"structure_string": "Cs2 V2 Mo4 O16\n1.0\n5.818183 -0.001316 -0.001210\n-2.909697 -5.046680 8.344929\n0.002269 -10.064500 0.018459\nCs V Mo O\n2 2 4 16\ndirect\n0.500412 0.000870 0.499133 Cs\n0.999606 0.999132 0.000866 Cs\n0.750040 0.500016 0.249991 V\n0.249970 0.499978 0.750009 V\n0.144972 0.290291 0.187849 Mo\n0.355011 0.709715 0.312161 Mo\n0.645436 0.290809 0.687919 Mo\n0.854543 0.709179 0.812075 Mo\n0.959679 0.919636 0.706301 O\n0.460205 0.920278 0.206161 O\n0.039802 0.079726 0.293841 O\n0.540328 0.080355 0.793699 O\n0.921387 0.355814 0.240488 O\n0.421519 0.356192 0.740242 O\n0.821490 0.642784 0.017117 O\n0.321756 0.643275 0.517000 O\n0.433945 0.355794 0.240386 O\n0.934800 0.356255 0.740171 O\n0.178235 0.356715 0.983009 O\n0.678526 0.357236 0.482876 O\n0.078479 0.643798 0.759755 O\n0.578618 0.644215 0.259505 O\n0.565187 0.643719 0.759833 O\n0.066054 0.644219 0.259613 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"V",
"Mo",
"O"
],
"chemical_system": "Cs-Mo-O-V",
"density": 3.427531989279639,
"density_atomic": 0.04917253695066948,
"volume": 488.0773189326617,
"volume_molar": 12.246959651566257,
"formula_full": "Cs2 V2 Mo4 O16",
"formula_reduced": "CsV(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -195.64422684,
"energy_per_atom": -8.151842785,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:33.072000Z",
"spacegroup": 164
},
{
"id": "mp-1195907",
"created_at": "2022-09-04T14:39:05.186546Z",
"structure_string": "Nd16 Ga4 Sb4 S36\n1.0\n7.144419 -7.254027 0.000000\n7.144419 7.254027 0.000000\n0.000000 0.000000 13.856138\nNd Ga Sb S\n16 4 4 36\ndirect\n0.090943 0.126886 0.185022 Nd\n0.873114 0.909057 0.814978 Nd\n0.590943 0.626886 0.314978 Nd\n0.373114 0.409057 0.685022 Nd\n0.322584 0.333705 0.398836 Nd\n0.666295 0.677416 0.601164 Nd\n0.822584 0.833705 0.101164 Nd\n0.166295 0.177416 0.898836 Nd\n0.044093 0.624448 0.320293 Nd\n0.375552 0.955907 0.679707 Nd\n0.544093 0.124448 0.179707 Nd\n0.875552 0.455907 0.820293 Nd\n0.324930 0.450640 0.104046 Nd\n0.549360 0.675070 0.895954 Nd\n0.824930 0.950640 0.395954 Nd\n0.049360 0.175070 0.604046 Nd\n0.825105 0.383298 0.092937 Ga\n0.616702 0.174895 0.907063 Ga\n0.325105 0.883298 0.407063 Ga\n0.116702 0.674895 0.592937 Ga\n0.830942 0.324265 0.387080 Sb\n0.675735 0.169058 0.612920 Sb\n0.330942 0.824265 0.112920 Sb\n0.175735 0.669058 0.887080 Sb\n0.012847 0.165362 0.399811 S\n0.834638 0.987153 0.600189 S\n0.512847 0.665362 0.100189 S\n0.334638 0.487153 0.899811 S\n0.147338 0.667751 0.079298 S\n0.332249 0.852662 0.920702 S\n0.647338 0.167751 0.420702 S\n0.832249 0.352662 0.579298 S\n0.818324 0.207623 0.200213 S\n0.792377 0.181676 0.799787 S\n0.318324 0.707623 0.299787 S\n0.292377 0.681676 0.700213 S\n0.821638 0.570086 0.189932 S\n0.429914 0.178362 0.810068 S\n0.321638 0.070086 0.310068 S\n0.929914 0.678362 0.689932 S\n0.132625 0.867375 0.500000 S\n0.632625 0.367375 0.000000 S\n0.121705 0.490539 0.496670 S\n0.509461 0.878295 0.503330 S\n0.621705 0.990539 0.003330 S\n0.009461 0.378295 0.996670 S\n0.815425 0.680004 0.431706 S\n0.319996 0.184575 0.568294 S\n0.315425 0.180004 0.068294 S\n0.819996 0.684575 0.931706 S\n0.003743 0.880784 0.250156 S\n0.119216 0.996257 0.749844 S\n0.503743 0.380784 0.249844 S\n0.619216 0.496257 0.750156 S\n0.499602 0.500398 0.500000 S\n0.999602 0.000398 0.000000 S\n0.141629 0.389262 0.247657 S\n0.610738 0.858371 0.752343 S\n0.641629 0.889262 0.252343 S\n0.110738 0.358371 0.747657 S\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Nd",
"Ga",
"Sb",
"S"
],
"chemical_system": "Ga-Nd-S-Sb",
"density": 4.888555916683421,
"density_atomic": 0.04177658829061463,
"volume": 1436.2111042341714,
"volume_molar": 14.415109051288688,
"formula_full": "Nd16 Ga4 Sb4 S36",
"formula_reduced": "Nd4GaSbS9",
"formula_anonymous": "ABC4D9",
"energy": -364.20326508,
"energy_per_atom": -6.070054418,
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"updated_at": "2021-11-28T01:34:23.721000Z",
"spacegroup": 41
},
{
"id": "mp-568156",
"created_at": "2022-09-04T14:39:05.185810Z",
"structure_string": "Y16 Cd4 Ru4\n1.0\n0.000000 6.834333 6.834333\n6.834333 0.000000 6.834333\n6.834333 6.834333 0.000000\nY Cd Ru\n16 4 4\ndirect\n0.438953 0.438953 0.061047 Y\n0.061047 0.061047 0.438953 Y\n0.438953 0.061047 0.061047 Y\n0.847114 0.847114 0.847114 Y\n0.689452 0.310548 0.310548 Y\n0.061047 0.438953 0.438953 Y\n0.310548 0.689452 0.689452 Y\n0.310548 0.310548 0.689452 Y\n0.847114 0.847114 0.458658 Y\n0.689452 0.689452 0.310548 Y\n0.458658 0.847114 0.847114 Y\n0.061047 0.438953 0.061047 Y\n0.847114 0.458658 0.847114 Y\n0.438953 0.061047 0.438953 Y\n0.310548 0.689452 0.310548 Y\n0.689452 0.310548 0.689452 Y\n0.079988 0.760036 0.079988 Cd\n0.079988 0.079988 0.760036 Cd\n0.760036 0.079988 0.079988 Cd\n0.079988 0.079988 0.079988 Cd\n0.639681 0.080956 0.639681 Ru\n0.639681 0.639681 0.639681 Ru\n0.639681 0.639681 0.080956 Ru\n0.080956 0.639681 0.639681 Ru\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Y",
"Cd",
"Ru"
],
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"density": 5.920830509566692,
"density_atomic": 0.03759177552347351,
"volume": 638.4375216598544,
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"formula_full": "Y16 Cd4 Ru4",
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"formula_anonymous": "ABC4",
"energy": -152.06289846,
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"updated_at": "2021-11-28T01:34:28.855000Z",
"spacegroup": 216
},
{
"id": "mp-1223161",
"created_at": "2022-09-04T14:39:05.182606Z",
"structure_string": "La6 Zn1 Sb15\n1.0\n9.853009 8.111742 0.000000\n-9.853009 8.111742 0.000000\n0.000000 1.168390 4.204433\nLa Zn Sb\n6 1 15\ndirect\n0.269516 0.000051 0.764209 La\n0.726921 0.995214 0.040647 La\n0.995214 0.726921 0.040647 La\n0.000051 0.269516 0.764209 La\n0.326815 0.676078 0.894178 La\n0.676078 0.326815 0.894178 La\n0.256213 0.256213 0.653291 Zn\n0.513108 0.915113 0.678439 Sb\n0.486190 0.080982 0.113896 Sb\n0.080982 0.486190 0.113896 Sb\n0.915113 0.513108 0.678439 Sb\n0.414112 0.414112 0.983291 Sb\n0.598994 0.598994 0.791257 Sb\n0.199046 0.797978 0.399538 Sb\n0.797978 0.199046 0.399538 Sb\n0.468868 0.245643 0.533810 Sb\n0.541584 0.753622 0.250997 Sb\n0.753622 0.541584 0.250997 Sb\n0.245643 0.468868 0.533810 Sb\n0.149051 0.149051 0.251923 Sb\n0.853128 0.853128 0.558647 Sb\n0.990771 0.990771 0.948261 Sb\n",
"nsites": 22,
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"elements": [
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"volume": 672.0791778695115,
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"formula_full": "La6 Zn1 Sb15",
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"spacegroup": 8
},
{
"id": "mp-1099875",
"created_at": "2022-09-04T14:39:05.178145Z",
"structure_string": "Na4 Mo4 O10\n1.0\n-2.834443 2.895967 7.414822\n2.834443 -2.895967 7.414822\n2.834443 2.895967 -7.414822\nNa Mo O\n4 4 10\ndirect\n0.926389 0.394423 0.528281 Na\n0.073611 0.601891 0.468034 Na\n0.366142 0.894423 0.468034 Na\n0.633858 0.101891 0.528281 Na\n0.000000 0.021269 0.021269 Mo\n0.500000 0.521269 0.021269 Mo\n0.688977 0.684439 0.873416 Mo\n0.311023 0.184439 0.995462 Mo\n0.272655 0.289581 0.521613 O\n0.727345 0.248957 0.016926 O\n0.267968 0.789581 0.016926 O\n0.732032 0.748957 0.521613 O\n0.940375 0.900704 0.123531 O\n0.059625 0.183156 0.960329 O\n0.277173 0.400704 0.960329 O\n0.722827 0.683156 0.123531 O\n0.625593 0.339580 0.465173 O\n0.374407 0.839580 0.713987 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.335989132708602,
"density_atomic": 0.07393506302084965,
"volume": 243.45688316954582,
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"formula_full": "Na4 Mo4 O10",
"formula_reduced": "Na2Mo2O5",
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"energy": -132.08201428,
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"updated_at": "2021-11-28T01:34:37.648000Z",
"spacegroup": 46
},
{
"id": "mp-1202706",
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{
"id": "mp-1232425",
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"structure_string": "Gd2 Ni1 Ir1\n1.0\n0.000000 3.437121 3.437121\n3.437121 0.000000 3.437121\n3.437121 3.437121 0.000000\nGd Ni Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ir\n",
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{
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"structure_string": "V2 Cr2 Cu2 S8\n1.0\n-3.426660 3.540118 4.957578\n3.426660 -3.540118 4.957578\n3.426660 3.540118 -4.957578\nV Cr Cu S\n2 2 2 8\ndirect\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.623032 0.373032 0.250000 Cu\n0.376968 0.626968 0.750000 Cu\n0.229893 0.242390 0.987503 S\n0.754887 0.242390 0.512497 S\n0.759411 0.243781 0.984370 S\n0.759411 0.775041 0.515630 S\n0.770107 0.757610 0.012497 S\n0.245113 0.757610 0.487503 S\n0.240589 0.756219 0.015630 S\n0.240589 0.224959 0.484370 S\n",
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],
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{
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"structure_string": "Ca8 H8 C16 O32\n1.0\n-6.100449 0.000000 1.700767\n-0.207923 0.000000 -9.879860\n0.000000 -14.817115 0.000000\nCa H C O\n8 8 16 32\ndirect\n0.012117 0.569107 0.625279 Ca\n0.987883 0.430893 0.374721 Ca\n0.987883 0.930893 0.125279 Ca\n0.012117 0.069107 0.874721 Ca\n0.971751 0.927894 0.624435 Ca\n0.028249 0.072106 0.375565 Ca\n0.028249 0.572106 0.124435 Ca\n0.971751 0.427894 0.875565 Ca\n0.402931 0.606854 0.852737 H\n0.597069 0.393146 0.147263 H\n0.597069 0.893146 0.352737 H\n0.402931 0.106854 0.647263 H\n0.592738 0.894345 0.900259 H\n0.407262 0.105655 0.099741 H\n0.407262 0.605655 0.400259 H\n0.592738 0.394345 0.599741 H\n0.986677 0.748063 0.822073 C\n0.013323 0.251937 0.177927 C\n0.013323 0.751937 0.322073 C\n0.986677 0.248063 0.677927 C\n0.528494 0.679245 0.624530 C\n0.471506 0.320755 0.375470 C\n0.471506 0.820755 0.124530 C\n0.528494 0.179245 0.875470 C\n0.453428 0.819310 0.624450 C\n0.546572 0.180690 0.375550 C\n0.546572 0.680690 0.124450 C\n0.453428 0.319310 0.875550 C\n0.996330 0.749499 0.927515 C\n0.003670 0.250501 0.072485 C\n0.003670 0.750501 0.427515 C\n0.996330 0.249499 0.572485 C\n0.734182 0.692692 0.623941 O\n0.265818 0.307308 0.376059 O\n0.265818 0.807308 0.123941 O\n0.734182 0.192692 0.876059 O\n0.985766 0.861796 0.966279 O\n0.014234 0.138204 0.033721 O\n0.014234 0.638204 0.466279 O\n0.985766 0.361796 0.533721 O\n0.014408 0.638063 0.965752 O\n0.985592 0.361937 0.034248 O\n0.985592 0.861937 0.465752 O\n0.014408 0.138063 0.534248 O\n0.383791 0.566419 0.625027 O\n0.616209 0.433582 0.374973 O\n0.616209 0.933581 0.125027 O\n0.383791 0.066419 0.874973 O\n0.970264 0.859560 0.783627 O\n0.029736 0.140440 0.216373 O\n0.029736 0.640440 0.283627 O\n0.970264 0.359560 0.716373 O\n0.247770 0.805519 0.627151 O\n0.752230 0.194481 0.372849 O\n0.752230 0.694481 0.127151 O\n0.247770 0.305519 0.872849 O\n0.597949 0.932217 0.621781 O\n0.402051 0.067783 0.378219 O\n0.402051 0.567783 0.121781 O\n0.597949 0.432217 0.878219 O\n0.997206 0.635294 0.783720 O\n0.002794 0.364706 0.216280 O\n0.002794 0.864706 0.283720 O\n0.997206 0.135294 0.716280 O\n",
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"formula_full": "Ca8 H8 C16 O32",
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{
"id": "mp-861505",
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"structure_string": "Pr2 Mg1 Tl1\n1.0\n0.000000 3.924852 3.924852\n3.924852 0.000000 3.924852\n3.924852 3.924852 0.000000\nPr Mg Tl\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Tl\n",
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]
}