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{
"id": "mp-1188539",
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"structure_string": "Sr6 Tl10\n1.0\n5.385443 4.296089 0.000000\n-5.385443 4.296089 0.000000\n0.000000 0.000000 11.585532\nSr Tl\n6 10\ndirect\n0.608586 0.608586 0.750000 Sr\n0.391414 0.391414 0.250000 Sr\n0.793216 0.206784 0.000000 Sr\n0.793216 0.206784 0.500000 Sr\n0.206784 0.793216 0.000000 Sr\n0.206784 0.793216 0.500000 Sr\n0.013681 0.013681 0.250000 Tl\n0.986319 0.986319 0.750000 Tl\n0.917471 0.521287 0.250000 Tl\n0.478713 0.082529 0.750000 Tl\n0.082529 0.478713 0.750000 Tl\n0.521287 0.917471 0.250000 Tl\n0.693011 0.693011 0.042076 Tl\n0.306989 0.306989 0.957924 Tl\n0.693011 0.693011 0.457924 Tl\n0.306989 0.306989 0.542076 Tl\n",
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{
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"structure_string": "Er1 Al8 Cu4\n1.0\n-4.402509 4.402509 2.554213\n4.402509 -4.402509 2.554213\n4.402509 4.402509 -2.554213\nEr Al Cu\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Er\n0.000000 0.347499 0.347499 Al\n0.000000 0.652501 0.652501 Al\n0.652501 0.000000 0.652501 Al\n0.347499 0.000000 0.347499 Al\n0.500000 0.282357 0.782357 Al\n0.500000 0.717643 0.217643 Al\n0.717643 0.500000 0.217643 Al\n0.282357 0.500000 0.782357 Al\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n",
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"formula_full": "Er1 Al8 Cu4",
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"spacegroup": 139
},
{
"id": "mp-769635",
"created_at": "2022-09-04T14:46:53.871634Z",
"structure_string": "Li6 V3 Cr3 O12\n1.0\n5.169292 0.000000 0.000000\n1.724892 5.744623 0.000000\n1.757364 1.016136 7.608379\nLi V Cr O\n6 3 3 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.002755 0.162104 0.335742 Li\n0.000000 0.500000 0.000000 Li\n0.002663 0.327390 0.667461 Li\n0.997337 0.672610 0.332539 Li\n0.997245 0.837896 0.664258 Li\n0.499620 0.336410 0.166607 V\n0.500000 0.500000 0.500000 V\n0.500380 0.663590 0.833393 V\n0.500000 0.000000 0.500000 Cr\n0.500857 0.162636 0.833032 Cr\n0.499143 0.837364 0.166968 Cr\n0.723877 0.008666 0.252385 O\n0.274014 0.160973 0.079990 O\n0.274376 0.327324 0.416289 O\n0.727393 0.165185 0.587083 O\n0.273044 0.664436 0.082365 O\n0.726600 0.512738 0.252220 O\n0.273400 0.487262 0.747780 O\n0.726956 0.335564 0.917635 O\n0.272607 0.834815 0.412917 O\n0.725624 0.672676 0.583711 O\n0.725986 0.839027 0.920010 O\n0.276123 0.991334 0.747615 O\n",
"nsites": 24,
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"elements": [
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"volume": 225.93563596347568,
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"formula_full": "Li6 V3 Cr3 O12",
"formula_reduced": "Li2VCrO4",
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"spacegroup": 2
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{
"id": "mp-1038788",
"created_at": "2022-09-04T14:46:53.875009Z",
"structure_string": "Ce2 Mg2\n1.0\n3.102453 0.000000 0.000000\n0.000000 5.134224 0.000000\n0.000000 0.000000 6.262851\nCe Mg\n2 2\ndirect\n0.500000 0.000000 0.561358 Ce\n0.000000 0.500000 0.438642 Ce\n0.000000 0.000000 0.079338 Mg\n0.500000 0.500000 0.920662 Mg\n",
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"formula_full": "Ce2 Mg2",
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"energy": -14.98183826,
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{
"id": "mp-649415",
"created_at": "2022-09-04T14:46:53.572363Z",
"structure_string": "K4 Bi4 N4 Cl12 O12\n1.0\n8.531401 0.000000 0.000000\n0.000000 10.022379 0.000000\n0.000000 3.995650 9.658193\nK Bi N Cl O\n4 4 4 12 12\ndirect\n0.584988 0.642872 0.194526 K\n0.415012 0.357128 0.805474 K\n0.915012 0.642872 0.694526 K\n0.084988 0.357128 0.305474 K\n0.080304 0.863734 0.223011 Bi\n0.580304 0.136266 0.276989 Bi\n0.919696 0.136266 0.776989 Bi\n0.419696 0.863734 0.723011 Bi\n0.779708 0.324900 0.942792 N\n0.720292 0.324900 0.442792 N\n0.220292 0.675100 0.057208 N\n0.279708 0.675100 0.557208 N\n0.592113 0.649080 0.871468 Cl\n0.871549 0.864343 0.033091 Cl\n0.092113 0.350920 0.628532 Cl\n0.628451 0.864343 0.533091 Cl\n0.438855 0.958569 0.190954 Cl\n0.128451 0.135657 0.966909 Cl\n0.561145 0.041431 0.809046 Cl\n0.371549 0.135657 0.466909 Cl\n0.907887 0.649080 0.371468 Cl\n0.938855 0.041431 0.309046 Cl\n0.061145 0.958569 0.690954 Cl\n0.407887 0.350920 0.128532 Cl\n0.266918 0.650182 0.688779 O\n0.205377 0.783742 0.474294 O\n0.766918 0.349818 0.811221 O\n0.137595 0.594840 0.019203 O\n0.294623 0.783742 0.974294 O\n0.794623 0.216258 0.525706 O\n0.362405 0.594840 0.519203 O\n0.862405 0.405160 0.980797 O\n0.705377 0.216258 0.025706 O\n0.233082 0.650182 0.188779 O\n0.637595 0.405160 0.480797 O\n0.733082 0.349818 0.311221 O\n",
"nsites": 36,
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"elements": [
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"Bi",
"N",
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"O"
],
"chemical_system": "Bi-Cl-K-N-O",
"density": 3.34947839757689,
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"volume": 825.8231571778365,
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"formula_full": "K4 Bi4 N4 Cl12 O12",
"formula_reduced": "KBiN(ClO)3",
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"energy": -185.47667958,
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"updated_at": "2021-11-28T01:37:43.125000Z",
"spacegroup": 14
},
{
"id": "mp-680057",
"created_at": "2022-09-04T14:46:53.573797Z",
"structure_string": "Sb12 Pd32\n1.0\n14.729598 -3.862011 0.000000\n14.729598 3.862011 0.000000\n13.717002 0.000000 6.612113\nSb Pd\n12 32\ndirect\n0.766462 0.766462 0.766462 Sb\n0.427014 0.427014 0.427014 Sb\n0.924698 0.924698 0.924698 Sb\n0.167083 0.857074 0.494267 Sb\n0.667804 0.992869 0.360511 Sb\n0.360511 0.667804 0.992869 Sb\n0.579280 0.579280 0.579280 Sb\n0.079311 0.079311 0.079311 Sb\n0.494267 0.167083 0.857074 Sb\n0.264997 0.264997 0.264997 Sb\n0.992869 0.360511 0.667804 Sb\n0.857074 0.494267 0.167083 Sb\n0.207543 0.937991 0.569254 Pd\n0.784701 0.413493 0.121241 Pd\n0.081755 0.537859 0.802778 Pd\n0.907997 0.285052 0.625797 Pd\n0.140683 0.140683 0.140683 Pd\n0.121241 0.784701 0.413493 Pd\n0.073431 0.432865 0.710060 Pd\n0.641670 0.641670 0.641670 Pd\n0.273872 0.536811 0.802849 Pd\n0.058143 0.564667 0.302700 Pd\n0.432865 0.710060 0.073431 Pd\n0.298087 0.036962 0.776825 Pd\n0.285052 0.625797 0.907997 Pd\n0.802849 0.273872 0.536811 Pd\n0.802778 0.081755 0.537859 Pd\n0.204056 0.204056 0.204056 Pd\n0.488264 0.488264 0.488264 Pd\n0.985707 0.985707 0.985707 Pd\n0.036962 0.776825 0.298087 Pd\n0.776825 0.298087 0.036962 Pd\n0.364374 0.364374 0.364374 Pd\n0.413493 0.121241 0.784701 Pd\n0.937991 0.569254 0.207543 Pd\n0.564667 0.302700 0.058143 Pd\n0.710060 0.073431 0.432865 Pd\n0.625797 0.907997 0.285052 Pd\n0.537859 0.802778 0.081755 Pd\n0.705896 0.705896 0.705896 Pd\n0.569254 0.207543 0.937991 Pd\n0.861242 0.861242 0.861242 Pd\n0.302700 0.058143 0.564667 Pd\n0.536811 0.802849 0.273872 Pd\n",
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"volume": 752.2715944953748,
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"formula_full": "Sb12 Pd32",
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{
"id": "mp-1227422",
"created_at": "2022-09-04T14:46:53.589564Z",
"structure_string": "Ca2 P7 Ir12\n1.0\n4.799730 -8.313376 0.000000\n4.799730 8.313376 0.000000\n0.000000 0.000000 3.948378\nCa P Ir\n2 7 12\ndirect\n0.333333 0.666667 0.749369 Ca\n0.666667 0.333333 0.250631 Ca\n0.000000 0.000000 0.500000 P\n0.285948 0.875598 0.246238 P\n0.589650 0.714052 0.246238 P\n0.124402 0.410350 0.246238 P\n0.714052 0.124402 0.753762 P\n0.410350 0.285948 0.753762 P\n0.875598 0.589650 0.753762 P\n0.260612 0.103727 0.245061 Ir\n0.843115 0.739388 0.245061 Ir\n0.896273 0.156885 0.245061 Ir\n0.739388 0.896273 0.754939 Ir\n0.156885 0.260612 0.754939 Ir\n0.103727 0.843115 0.754939 Ir\n0.065605 0.616462 0.250040 Ir\n0.550857 0.934395 0.250040 Ir\n0.383538 0.449143 0.250040 Ir\n0.934395 0.383538 0.749960 Ir\n0.449143 0.065605 0.749960 Ir\n0.616462 0.550857 0.749960 Ir\n",
"nsites": 21,
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],
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"formula_full": "Ca2 P7 Ir12",
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},
{
"id": "mp-1021303",
"created_at": "2022-09-04T14:46:53.595042Z",
"structure_string": "Hf2 Mg12 Ti2\n1.0\n5.071710 0.000000 0.000000\n0.000000 6.226092 0.000000\n0.000000 0.000000 11.062776\nHf Mg Ti\n2 12 2\ndirect\n0.500000 0.500000 0.166208 Hf\n0.500000 0.000000 0.666208 Hf\n0.500000 0.251372 0.417813 Mg\n0.500000 0.748628 0.417813 Mg\n0.000000 0.753088 0.087685 Mg\n0.000000 0.246912 0.087685 Mg\n0.000000 0.000000 0.327147 Mg\n0.000000 0.500000 0.329356 Mg\n0.500000 0.751372 0.917813 Mg\n0.500000 0.248628 0.917813 Mg\n0.000000 0.253088 0.587685 Mg\n0.000000 0.746912 0.587685 Mg\n0.000000 0.500000 0.827147 Mg\n0.000000 0.000000 0.829356 Mg\n0.500000 0.000000 0.166290 Ti\n0.500000 0.500000 0.666290 Ti\n",
"nsites": 16,
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"elements": [
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],
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"volume": 349.3285371801264,
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"formula_full": "Hf2 Mg12 Ti2",
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"energy": -52.02543282,
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{
"id": "mp-773076",
"created_at": "2022-09-04T14:46:53.600506Z",
"structure_string": "Li8 Co16 O32\n1.0\n8.056096 0.000000 0.000000\n0.000000 8.056096 0.000000\n0.000000 0.000000 8.056096\nLi Co O\n8 16 32\ndirect\n0.002665 0.002665 0.002665 Li\n0.247335 0.247335 0.247335 Li\n0.252665 0.752665 0.747335 Li\n0.497335 0.997335 0.502665 Li\n0.502665 0.497335 0.997335 Li\n0.747335 0.252665 0.752665 Li\n0.752665 0.747335 0.252665 Li\n0.997335 0.502665 0.497335 Li\n0.122418 0.127582 0.625000 Co\n0.125000 0.377582 0.872418 Co\n0.125000 0.875000 0.375000 Co\n0.127582 0.625000 0.122418 Co\n0.372418 0.375000 0.622418 Co\n0.375000 0.125000 0.875000 Co\n0.375000 0.622418 0.372418 Co\n0.377582 0.872418 0.125000 Co\n0.622418 0.372418 0.375000 Co\n0.625000 0.122418 0.127582 Co\n0.625000 0.625000 0.625000 Co\n0.627582 0.875000 0.877582 Co\n0.872418 0.125000 0.377582 Co\n0.875000 0.375000 0.125000 Co\n0.875000 0.877582 0.627582 Co\n0.877582 0.627582 0.875000 Co\n0.107977 0.111014 0.389562 O\n0.110438 0.892023 0.611014 O\n0.113301 0.613301 0.886699 O\n0.138986 0.142023 0.860438 O\n0.111014 0.389562 0.107977 O\n0.136699 0.363301 0.636699 O\n0.139562 0.638986 0.357977 O\n0.142023 0.860438 0.138986 O\n0.357977 0.139562 0.638986 O\n0.360438 0.361014 0.857977 O\n0.363301 0.636699 0.136699 O\n0.388986 0.610438 0.607977 O\n0.361014 0.857977 0.360438 O\n0.386699 0.386699 0.386699 O\n0.389562 0.107977 0.111014 O\n0.392023 0.888986 0.889562 O\n0.607977 0.388986 0.610438 O\n0.610438 0.607977 0.388986 O\n0.613301 0.886699 0.113301 O\n0.638986 0.357977 0.139562 O\n0.611014 0.110438 0.892023 O\n0.636699 0.136699 0.363301 O\n0.639562 0.861014 0.642023 O\n0.642023 0.639562 0.861014 O\n0.857977 0.360438 0.361014 O\n0.860438 0.138986 0.142023 O\n0.863301 0.863301 0.863301 O\n0.888986 0.889562 0.392023 O\n0.861014 0.642023 0.639562 O\n0.886699 0.113301 0.613301 O\n0.889562 0.392023 0.888986 O\n0.892023 0.611014 0.110438 O\n",
"nsites": 56,
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"elements": [
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],
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"density": 4.7970987011474,
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"volume": 522.8461307899012,
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"formula_full": "Li8 Co16 O32",
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},
{
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"created_at": "2022-09-04T14:46:53.617297Z",
"structure_string": "Si5 C5\n1.0\n12.686067 -1.547382 0.000000\n12.686067 1.547382 0.000000\n12.497325 0.000000 2.673491\nSi C\n5 5\ndirect\n0.916658 0.916658 0.916658 Si\n0.650009 0.650009 0.650009 Si\n0.450045 0.450045 0.450045 Si\n0.183405 0.183405 0.183405 Si\n0.050042 0.050042 0.050042 Si\n0.866645 0.866645 0.866645 C\n0.599852 0.599852 0.599852 C\n0.399896 0.399896 0.399896 C\n0.133401 0.133401 0.133401 C\n0.000048 0.000048 0.000048 C\n",
"nsites": 10,
"nelements": 2,
"elements": [
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"C"
],
"chemical_system": "C-Si",
"density": 3.171677738353933,
"density_atomic": 0.09527231903435482,
"volume": 104.96228181864703,
"volume_molar": 6.320976356026812,
"formula_full": "Si5 C5",
"formula_reduced": "SiC",
"formula_anonymous": "AB",
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"updated_at": "2021-11-28T01:37:40.941000Z",
"spacegroup": 160
},
{
"id": "mp-865436",
"created_at": "2022-09-04T14:47:18.102863Z",
"structure_string": "Gd2 Ir1 Rh1\n1.0\n0.000000 3.455283 3.455283\n3.455283 0.000000 3.455283\n3.455283 3.455283 0.000000\nGd Ir Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Rh\n",
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"elements": [
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"Ir",
"Rh"
],
"chemical_system": "Gd-Ir-Rh",
"density": 12.269566508616528,
"density_atomic": 0.04848184350453271,
"volume": 82.50511347874031,
"volume_molar": 12.421435169718686,
"formula_full": "Gd2 Ir1 Rh1",
"formula_reduced": "Gd2IrRh",
"formula_anonymous": "ABC2",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:59.260000Z",
"spacegroup": 225
},
{
"id": "mp-720379",
"created_at": "2022-09-04T14:46:53.598527Z",
"structure_string": "K6 Na2 P8 H8 O28\n1.0\n3.678874 8.687426 0.000000\n-3.678874 8.687426 0.000000\n0.000000 1.947068 11.185734\nK Na P H O\n6 2 8 8 28\ndirect\n0.447762 0.832170 0.511569 K\n0.167830 0.552238 0.988431 K\n0.552238 0.167830 0.488431 K\n0.832170 0.447762 0.011569 K\n0.862368 0.137632 0.750000 K\n0.137632 0.862368 0.250000 K\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.174875 0.219633 0.244333 P\n0.780367 0.825125 0.255667 P\n0.825125 0.780367 0.755667 P\n0.219633 0.174875 0.744333 P\n0.818230 0.322363 0.396873 P\n0.677637 0.181770 0.103127 P\n0.181770 0.677637 0.603127 P\n0.322363 0.818230 0.896873 P\n0.123338 0.476689 0.268280 H\n0.523311 0.876662 0.231720 H\n0.876662 0.523311 0.731720 H\n0.476689 0.123338 0.768280 H\n0.609507 0.512359 0.258661 H\n0.487641 0.390493 0.241339 H\n0.390493 0.487641 0.741339 H\n0.512359 0.609507 0.758661 H\n0.185953 0.259584 0.111196 O\n0.740416 0.814047 0.388804 O\n0.814047 0.740416 0.888804 O\n0.259584 0.185953 0.611196 O\n0.196929 0.338588 0.313088 O\n0.661412 0.803071 0.186912 O\n0.803071 0.661412 0.686912 O\n0.338588 0.196929 0.813088 O\n0.315227 0.005573 0.294260 O\n0.994427 0.684773 0.205740 O\n0.684773 0.994427 0.705740 O\n0.005573 0.315227 0.794260 O\n0.949929 0.318140 0.280499 O\n0.681860 0.050071 0.219501 O\n0.050071 0.681860 0.719501 O\n0.318140 0.949929 0.780499 O\n0.827315 0.389727 0.504060 O\n0.610273 0.172685 0.995940 O\n0.172685 0.610273 0.495940 O\n0.389727 0.827315 0.004060 O\n0.598431 0.510589 0.345413 O\n0.489411 0.401569 0.154587 O\n0.401569 0.489411 0.654587 O\n0.510589 0.598431 0.845413 O\n0.855447 0.139447 0.402567 O\n0.860553 0.144553 0.097433 O\n0.144553 0.860553 0.597433 O\n0.139447 0.855447 0.902567 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
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"Na",
"P",
"H",
"O"
],
"chemical_system": "H-K-Na-O-P",
"density": 2.2862457053174126,
"density_atomic": 0.07272819824399603,
"volume": 714.990901129505,
"volume_molar": 8.280338170617542,
"formula_full": "K6 Na2 P8 H8 O28",
"formula_reduced": "K3NaP4(H2O7)2",
"formula_anonymous": "AB3C4D4E14",
"energy": -339.08918578,
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"energy_uncorrected": -319.85318578,
"band_gap": 4.540500000000001,
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"total_magnetization": 0.0041452,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.868000Z",
"spacegroup": 15
}
]
}