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{
"id": "mp-778446",
"created_at": "2022-09-04T14:47:06.686343Z",
"structure_string": "Cr8 P12 S48\n1.0\n11.625193 0.000000 0.000000\n0.000000 9.823458 0.000000\n0.000000 8.298087 17.383783\nCr P S\n8 12 48\ndirect\n0.777856 0.791014 0.101114 Cr\n0.268263 0.218316 0.210451 Cr\n0.768263 0.781684 0.289549 Cr\n0.277856 0.208986 0.398886 Cr\n0.722144 0.791014 0.601114 Cr\n0.231737 0.218316 0.710451 Cr\n0.731737 0.781684 0.789549 Cr\n0.222144 0.208986 0.898886 Cr\n0.237816 0.221464 0.053398 P\n0.690992 0.063975 0.135884 P\n0.864102 0.519569 0.252579 P\n0.364102 0.480431 0.247421 P\n0.190992 0.936025 0.364116 P\n0.737816 0.778536 0.446602 P\n0.262184 0.221464 0.553398 P\n0.809008 0.063975 0.635884 P\n0.635898 0.519569 0.752579 P\n0.135898 0.480431 0.747421 P\n0.309008 0.936025 0.864116 P\n0.762184 0.778536 0.946602 P\n0.671000 0.661587 0.046440 S\n0.126438 0.099444 0.019577 S\n0.622795 0.956108 0.073086 S\n0.155574 0.349069 0.098949 S\n0.686295 0.281431 0.089684 S\n0.941214 0.640198 0.145830 S\n0.350487 0.098553 0.140341 S\n0.430074 0.372151 0.184034 S\n0.851555 0.949119 0.163038 S\n0.370269 0.698033 0.202244 S\n0.699867 0.625724 0.227179 S\n0.610420 0.943483 0.241190 S\n0.110420 0.056517 0.258810 S\n0.199867 0.374276 0.272821 S\n0.870269 0.301967 0.297756 S\n0.930074 0.627849 0.315966 S\n0.351555 0.050881 0.336962 S\n0.441214 0.359802 0.354170 S\n0.850487 0.901447 0.359659 S\n0.186295 0.718569 0.410316 S\n0.655574 0.650931 0.401051 S\n0.122795 0.043892 0.426914 S\n0.171000 0.338413 0.453560 S\n0.626438 0.900556 0.480423 S\n0.373562 0.099444 0.519577 S\n0.829000 0.661587 0.546440 S\n0.877205 0.956108 0.573086 S\n0.344426 0.349069 0.598949 S\n0.813705 0.281431 0.589684 S\n0.149513 0.098553 0.640341 S\n0.558786 0.640198 0.645830 S\n0.648445 0.949119 0.663038 S\n0.069926 0.372151 0.684034 S\n0.129731 0.698033 0.702244 S\n0.800133 0.625724 0.727179 S\n0.889580 0.943483 0.741190 S\n0.389580 0.056517 0.758810 S\n0.300133 0.374276 0.772821 S\n0.629731 0.301967 0.797756 S\n0.148445 0.050881 0.836962 S\n0.569926 0.627849 0.815966 S\n0.649513 0.901447 0.859659 S\n0.058786 0.359802 0.854170 S\n0.313705 0.718569 0.910316 S\n0.844426 0.650931 0.901051 S\n0.377205 0.043892 0.926914 S\n0.873562 0.900556 0.980423 S\n0.329000 0.338413 0.953560 S\n",
"nsites": 68,
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"elements": [
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"P",
"S"
],
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"density": 1.94623121035268,
"density_atomic": 0.03425311370481618,
"volume": 1985.220981251664,
"volume_molar": 17.581294395298297,
"formula_full": "Cr8 P12 S48",
"formula_reduced": "Cr2(PS4)3",
"formula_anonymous": "A2B3C12",
"energy": -378.45339757,
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"energy_uncorrected": -354.30939757,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:47.448000Z",
"spacegroup": 14
},
{
"id": "mp-5214",
"created_at": "2022-09-04T14:46:59.378129Z",
"structure_string": "Ti4 Te12 O32\n1.0\n-5.613046 5.613046 5.613046\n5.613046 -5.613046 5.613046\n5.613046 5.613046 -5.613046\nTi Te O\n4 12 32\ndirect\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.796036 0.546036 0.250000 Te\n0.546036 0.250000 0.796036 Te\n0.046036 0.250000 0.296036 Te\n0.750000 0.203964 0.453964 Te\n0.296036 0.046036 0.250000 Te\n0.250000 0.296036 0.046036 Te\n0.203964 0.453964 0.750000 Te\n0.453964 0.750000 0.203964 Te\n0.750000 0.703964 0.953964 Te\n0.703964 0.953964 0.750000 Te\n0.250000 0.796036 0.546036 Te\n0.953964 0.750000 0.703964 Te\n0.656360 0.500000 0.000000 O\n0.843640 0.843640 0.843640 O\n0.000000 0.656360 0.500000 O\n0.500000 0.000000 0.656360 O\n0.343640 0.500000 0.000000 O\n0.156360 0.156360 0.156360 O\n0.000000 0.343640 0.500000 O\n0.500000 0.000000 0.343640 O\n0.157901 0.230220 0.695644 O\n0.034575 0.462257 0.804356 O\n0.342099 0.037743 0.072318 O\n0.804356 0.034575 0.462257 O\n0.230220 0.695644 0.157901 O\n0.269780 0.427682 0.465425 O\n0.427682 0.465425 0.269780 O\n0.462257 0.804356 0.034575 O\n0.534575 0.730220 0.572318 O\n0.304356 0.842099 0.769780 O\n0.962257 0.927682 0.657901 O\n0.927682 0.657901 0.962257 O\n0.537743 0.195644 0.965425 O\n0.572318 0.534575 0.730220 O\n0.730220 0.572318 0.534575 O\n0.769780 0.304356 0.842099 O\n0.195644 0.965425 0.537743 O\n0.657901 0.962257 0.927682 O\n0.965425 0.537743 0.195644 O\n0.842099 0.769780 0.304356 O\n0.465425 0.269780 0.427682 O\n0.695644 0.157901 0.230220 O\n0.037743 0.072318 0.342099 O\n0.072318 0.342099 0.037743 O\n",
"nsites": 48,
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"elements": [
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"Te",
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],
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"density": 5.245689501995166,
"density_atomic": 0.06785556046251803,
"volume": 707.3849169150136,
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"formula_full": "Ti4 Te12 O32",
"formula_reduced": "TiTe3O8",
"formula_anonymous": "AB3C8",
"energy": -323.4925494,
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"updated_at": "2021-11-28T01:37:47.451000Z",
"spacegroup": 206
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{
"id": "mp-554883",
"created_at": "2022-09-04T14:46:59.612691Z",
"structure_string": "Al2 H6 O6\n1.0\n5.039579 0.000000 0.000000\n-2.469900 4.455216 0.000000\n-0.828666 -2.144366 4.841484\nAl H O\n2 6 6\ndirect\n0.171516 0.333993 0.002158 Al\n0.828484 0.666007 0.997842 Al\n0.585985 0.913914 0.797798 H\n0.089078 0.630902 0.406840 H\n0.414015 0.086086 0.202202 H\n0.910922 0.369098 0.593160 H\n0.662714 0.781952 0.414095 H\n0.337286 0.218048 0.585905 H\n0.226145 0.096509 0.210173 O\n0.041832 0.524347 0.784080 O\n0.958168 0.475653 0.215920 O\n0.415062 0.266648 0.784445 O\n0.773855 0.903491 0.789827 O\n0.584938 0.733352 0.215555 O\n",
"nsites": 14,
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"elements": [
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"H",
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],
"chemical_system": "Al-H-O",
"density": 2.3831533342775195,
"density_atomic": 0.1287912957556982,
"volume": 108.70299827215295,
"volume_molar": 4.675891118778156,
"formula_full": "Al2 H6 O6",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy": -85.97407758,
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"total_magnetization": 6.6e-05,
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"updated_at": "2021-11-28T01:37:47.451000Z",
"spacegroup": 2
},
{
"id": "mp-573697",
"created_at": "2022-09-04T14:46:42.396963Z",
"structure_string": "Cs1 Cl1\n1.0\n0.000000 3.531007 3.531007\n3.531007 0.000000 3.531007\n3.531007 3.531007 0.000000\nCs Cl\n1 1\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cl\n",
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"elements": [
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"density": 3.1751064474369297,
"density_atomic": 0.02271455664419366,
"volume": 88.04926423740011,
"volume_molar": 26.512253152602877,
"formula_full": "Cs1 Cl1",
"formula_reduced": "CsCl",
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"energy": -7.25383928,
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{
"id": "mp-1218142",
"created_at": "2022-09-04T14:46:42.527369Z",
"structure_string": "Sr1 La1 Sc1 O4\n1.0\n-2.035569 2.035569 6.302534\n2.035569 -2.035569 6.302534\n2.035569 2.035569 -6.302534\nSr La Sc O\n1 1 1 4\ndirect\n0.643356 0.643356 0.000000 Sr\n0.358544 0.358544 0.000000 La\n0.003113 0.003113 0.000000 Sc\n0.830837 0.830837 0.000000 O\n0.177037 0.177037 0.000000 O\n0.493556 0.993556 0.500000 O\n0.993556 0.493556 0.500000 O\n",
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"elements": [
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"density_atomic": 0.0670117862959463,
"volume": 104.45923600791174,
"volume_molar": 8.9866888988815,
"formula_full": "Sr1 La1 Sc1 O4",
"formula_reduced": "SrLaScO4",
"formula_anonymous": "ABCD4",
"energy": -58.3256671,
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"spacegroup": 107
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{
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"created_at": "2022-09-04T14:46:57.651045Z",
"structure_string": "K2 La2 Mo4 O16\n1.0\n5.384822 5.536907 0.000000\n-5.384822 5.536907 0.000000\n0.000000 5.355983 5.991196\nK La Mo O\n2 2 4 16\ndirect\n0.200466 0.799534 0.750000 K\n0.799534 0.200466 0.250000 K\n0.770574 0.229426 0.750000 La\n0.229426 0.770574 0.250000 La\n0.690645 0.695652 0.760942 Mo\n0.309355 0.304348 0.239058 Mo\n0.304348 0.309355 0.739058 Mo\n0.695652 0.690645 0.260942 Mo\n0.614418 0.766269 0.565374 O\n0.385582 0.233731 0.434626 O\n0.233731 0.385582 0.934626 O\n0.766269 0.614418 0.065374 O\n0.383612 0.075735 0.866536 O\n0.616388 0.924265 0.133464 O\n0.924265 0.616388 0.633464 O\n0.075735 0.383612 0.366536 O\n0.580629 0.369953 0.975986 O\n0.419371 0.630047 0.024014 O\n0.630047 0.419371 0.524014 O\n0.369953 0.580629 0.475986 O\n0.793143 0.943898 0.691215 O\n0.206857 0.056102 0.308785 O\n0.056102 0.206857 0.808785 O\n0.943898 0.793143 0.191215 O\n",
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"formula_full": "K2 La2 Mo4 O16",
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{
"id": "mp-1027634",
"created_at": "2022-09-04T14:47:00.662160Z",
"structure_string": "Te2 Mo2 W2 S6\n1.0\n1.636831 -2.835074 0.000000\n1.636831 2.835074 0.000000\n0.000000 0.000000 39.659453\nTe Mo W S\n2 2 2 6\ndirect\n0.666667 0.333333 0.420180 Te\n0.666667 0.333333 0.518107 Te\n0.333333 0.666667 0.093483 Mo\n0.666667 0.333333 0.280490 Mo\n0.333333 0.666667 0.469146 W\n0.666667 0.333333 0.659818 W\n0.333333 0.666667 0.319251 S\n0.333333 0.666667 0.698695 S\n0.666667 0.333333 0.054686 S\n0.666667 0.333333 0.132281 S\n0.333333 0.666667 0.241715 S\n0.333333 0.666667 0.620895 S\n",
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"volume": 368.08231892489454,
"volume_molar": 18.47202946527439,
"formula_full": "Te2 Mo2 W2 S6",
"formula_reduced": "TeMoWS3",
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"energy": -88.90361975,
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"spacegroup": 156
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{
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"structure_string": "Ti1 Al1 Fe1 Co1\n1.0\n0.000000 2.904850 2.904850\n2.904850 0.000000 2.904850\n2.904850 2.904850 0.000000\nTi Al Fe Co\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750000 Co\n",
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"volume": 49.02314051966825,
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"formula_full": "Ti1 Al1 Fe1 Co1",
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"updated_at": "2021-11-28T01:37:47.460000Z",
"spacegroup": 216
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{
"id": "mp-1111778",
"created_at": "2022-09-04T14:46:58.236053Z",
"structure_string": "Cs1 Rb2 Lu1 Cl6\n1.0\n0.000000 5.839171 5.839171\n5.839171 0.000000 5.839171\n5.839171 5.839171 0.000000\nCs Rb Lu Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Lu\n0.778920 0.221080 0.221080 Cl\n0.221080 0.221080 0.778920 Cl\n0.221080 0.778920 0.778920 Cl\n0.221080 0.778920 0.221080 Cl\n0.778920 0.221080 0.778920 Cl\n0.778920 0.778920 0.221080 Cl\n",
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"volume": 398.1837908253853,
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"formula_full": "Cs1 Rb2 Lu1 Cl6",
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{
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"structure_string": "V1 Ni3 Sn2 P6 O24\n1.0\n7.276254 -4.337752 0.000000\n7.276254 4.337752 0.000000\n4.690296 0.000000 7.054155\nV Ni Sn P O\n1 3 2 6 24\ndirect\n0.147438 0.147438 0.147438 V\n0.647810 0.647810 0.647810 Ni\n0.851510 0.851510 0.851510 Ni\n0.353948 0.353948 0.353948 Ni\n0.997757 0.997757 0.997757 Sn\n0.498526 0.498526 0.498526 Sn\n0.955973 0.251891 0.545244 P\n0.545244 0.955973 0.251891 P\n0.251891 0.545244 0.955973 P\n0.749933 0.457043 0.045155 P\n0.457043 0.045155 0.749933 P\n0.045155 0.749933 0.457043 P\n0.508592 0.103764 0.323276 O\n0.323277 0.508592 0.103764 O\n0.103764 0.323277 0.508592 O\n0.933358 0.095110 0.747394 O\n0.002635 0.175313 0.387485 O\n0.753196 0.403312 0.553757 O\n0.747394 0.933358 0.095110 O\n0.553757 0.753196 0.403312 O\n0.824165 0.601859 0.013598 O\n0.403312 0.553757 0.753196 O\n0.912859 0.248463 0.067985 O\n0.601859 0.013598 0.824165 O\n0.387485 0.002635 0.175313 O\n0.095110 0.747394 0.933358 O\n0.597834 0.430251 0.251173 O\n0.175313 0.387485 0.002635 O\n0.430251 0.251173 0.597834 O\n0.248463 0.067985 0.912859 O\n0.251173 0.597834 0.430251 O\n0.013598 0.824165 0.601859 O\n0.067985 0.912859 0.248463 O\n0.895969 0.685798 0.480615 O\n0.685798 0.480615 0.895969 O\n0.480615 0.895969 0.685798 O\n",
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"elements": [
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],
"chemical_system": "Ni-O-P-Sn-V",
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"formula_full": "V1 Ni3 Sn2 P6 O24",
"formula_reduced": "VNi3Sn2(PO4)6",
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"updated_at": "2021-11-28T01:37:47.462000Z",
"spacegroup": 146
},
{
"id": "mp-866020",
"created_at": "2022-09-04T14:46:55.188389Z",
"structure_string": "Yb1 Sm1 Hg2\n1.0\n0.000000 3.766563 3.766563\n3.766563 0.000000 3.766563\n3.766563 3.766563 0.000000\nYb Sm Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Sm\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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"elements": [
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],
"chemical_system": "Hg-Sm-Yb",
"density": 11.258220140726168,
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"formula_full": "Yb1 Sm1 Hg2",
"formula_reduced": "YbSmHg2",
"formula_anonymous": "ABC2",
"energy": -9.16485994,
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"formation_energy": null,
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"energy_uncorrected": -9.16485994,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:47.462000Z",
"spacegroup": 225
},
{
"id": "mp-1026868",
"created_at": "2022-09-04T14:47:00.404360Z",
"structure_string": "Mg14 Cr1 Cu1\n1.0\n6.274426 0.000000 -0.000000\n-3.137213 5.433812 -0.000000\n0.000000 -0.000000 9.935446\nMg Cr Cu\n14 1 1\ndirect\n0.165272 0.832636 0.125000 Mg\n0.168842 0.834420 0.625000 Mg\n0.667364 0.334728 0.125000 Mg\n0.665580 0.331158 0.625000 Mg\n0.667364 0.832636 0.125000 Mg\n0.665580 0.834420 0.625000 Mg\n0.327498 0.172502 0.371737 Mg\n0.327498 0.172502 0.878263 Mg\n0.327498 0.654997 0.371737 Mg\n0.327498 0.654997 0.878263 Mg\n0.845003 0.172502 0.371737 Mg\n0.845003 0.172502 0.878263 Mg\n0.833333 0.666667 0.374957 Mg\n0.833333 0.666667 0.875043 Mg\n0.166667 0.333333 0.625000 Cr\n0.166667 0.333333 0.125000 Cu\n",
"nsites": 16,
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"elements": [
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"Cr",
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],
"chemical_system": "Cr-Cu-Mg",
"density": 2.234441401944169,
"density_atomic": 0.04723392168704489,
"volume": 338.73960553202187,
"volume_molar": 12.74960990937944,
"formula_full": "Mg14 Cr1 Cu1",
"formula_reduced": "Mg14CrCu",
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"updated_at": "2021-11-28T01:37:47.467000Z",
"spacegroup": 187
}
]
}