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{
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"results": [
{
"id": "mp-1193603",
"created_at": "2022-09-04T14:39:27.798702Z",
"structure_string": "Pr8 Mg10 Ge12\n1.0\n2.242539 -10.074435 0.000000\n2.242539 10.074435 0.000000\n0.000000 0.000000 16.072644\nPr Mg Ge\n8 10 12\ndirect\n0.013387 0.986613 0.763820 Pr\n0.986613 0.013387 0.263820 Pr\n0.033359 0.966641 0.500914 Pr\n0.966641 0.033359 0.000914 Pr\n0.164553 0.835447 0.962664 Pr\n0.835447 0.164553 0.462664 Pr\n0.174766 0.825234 0.322320 Pr\n0.825234 0.174766 0.822320 Pr\n0.154785 0.845215 0.641827 Mg\n0.845215 0.154785 0.141827 Mg\n0.302871 0.697129 0.645212 Mg\n0.697129 0.302871 0.145212 Mg\n0.339859 0.660141 0.997958 Mg\n0.660141 0.339859 0.497958 Mg\n0.441991 0.558009 0.595606 Mg\n0.558009 0.441991 0.095606 Mg\n0.650115 0.349885 0.786146 Mg\n0.349885 0.650115 0.286146 Mg\n0.113598 0.886402 0.146110 Ge\n0.886402 0.113598 0.646110 Ge\n0.226032 0.773968 0.786326 Ge\n0.773968 0.226032 0.286326 Ge\n0.232250 0.767750 0.499595 Ge\n0.767750 0.232250 0.999595 Ge\n0.432923 0.567077 0.863504 Ge\n0.567077 0.432923 0.363504 Ge\n0.555386 0.444614 0.914186 Ge\n0.444614 0.555386 0.414186 Ge\n0.572146 0.427854 0.638271 Ge\n0.427854 0.572146 0.138271 Ge\n",
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"formula_full": "Pr8 Mg10 Ge12",
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"spacegroup": 36
},
{
"id": "mp-975142",
"created_at": "2022-09-04T14:45:01.649364Z",
"structure_string": "Rh2 I2\n1.0\n2.046252 -3.544213 0.000000\n2.046252 3.544213 0.000000\n0.000000 0.000000 7.446998\nRh I\n2 2\ndirect\n0.666667 0.333333 0.864454 Rh\n0.333333 0.666667 0.364454 Rh\n0.666667 0.333333 0.510546 I\n0.333333 0.666667 0.010546 I\n",
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"elements": [
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"density": 7.065742320932789,
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"volume": 108.01651567412259,
"volume_molar": 16.262266544857813,
"formula_full": "Rh2 I2",
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"formula_anonymous": "AB",
"energy": -17.04291817,
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"total_magnetization": 4.86e-05,
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"updated_at": "2021-11-28T01:36:45.615000Z",
"spacegroup": 186
},
{
"id": "mp-1111089",
"created_at": "2022-09-04T14:48:06.130277Z",
"structure_string": "Na2 As1 Au1 F6\n1.0\n0.000000 4.460782 4.460782\n4.460782 0.000000 4.460782\n4.460782 4.460782 0.000000\nNa As Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 Au\n0.771800 0.228200 0.228200 F\n0.228200 0.228200 0.771800 F\n0.228200 0.771800 0.771800 F\n0.228200 0.771800 0.228200 F\n0.771800 0.228200 0.771800 F\n0.771800 0.771800 0.228200 F\n",
"nsites": 10,
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"elements": [
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"As",
"Au",
"F"
],
"chemical_system": "As-Au-F-Na",
"density": 4.039496159012805,
"density_atomic": 0.05632964385773909,
"volume": 177.52641975253866,
"volume_molar": 10.690890883686324,
"formula_full": "Na2 As1 Au1 F6",
"formula_reduced": "Na2AsAuF6",
"formula_anonymous": "ABC2D6",
"energy": -42.60727179,
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"total_magnetization": 2.35e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.519000Z",
"spacegroup": 225
},
{
"id": "mp-541997",
"created_at": "2022-09-04T14:44:52.972393Z",
"structure_string": "K12 Fe4 Se12\n1.0\n13.030773 0.000000 0.000000\n0.000000 8.128930 0.000000\n0.000000 6.415054 8.348013\nK Fe Se\n12 4 12\ndirect\n0.189598 0.128768 0.582062 K\n0.079916 0.653813 0.602552 K\n0.628672 0.383956 0.477046 K\n0.371328 0.616044 0.522954 K\n0.871328 0.383956 0.977046 K\n0.579916 0.346187 0.897448 K\n0.128672 0.616044 0.022954 K\n0.920084 0.346187 0.397448 K\n0.310402 0.128768 0.082062 K\n0.420084 0.653813 0.102552 K\n0.810402 0.871232 0.417938 K\n0.689598 0.871232 0.917938 K\n0.443114 0.939531 0.651861 Fe\n0.943114 0.060469 0.848139 Fe\n0.556886 0.060469 0.348139 Fe\n0.056886 0.939531 0.151861 Fe\n0.612043 0.844432 0.625007 Se\n0.451362 0.126232 0.759590 Se\n0.827499 0.349945 0.691712 Se\n0.387957 0.155568 0.374993 Se\n0.112043 0.155568 0.874993 Se\n0.172501 0.650055 0.308288 Se\n0.548638 0.873768 0.240410 Se\n0.327499 0.650055 0.808288 Se\n0.887957 0.844432 0.125007 Se\n0.951362 0.873768 0.740410 Se\n0.048638 0.126232 0.259590 Se\n0.672501 0.349945 0.191712 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"Fe",
"Se"
],
"chemical_system": "Fe-K-Se",
"density": 3.0798342503807734,
"density_atomic": 0.03166440644897999,
"volume": 884.273641608146,
"volume_molar": 19.018644071864458,
"formula_full": "K12 Fe4 Se12",
"formula_reduced": "K3FeSe3",
"formula_anonymous": "AB3C3",
"energy": -119.29971082000002,
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"updated_at": "2021-11-28T01:36:46.605000Z",
"spacegroup": 14
},
{
"id": "mp-28021",
"created_at": "2022-09-04T14:47:17.428542Z",
"structure_string": "Sr10 Br16 Cl4\n1.0\n11.601241 0.000000 0.000000\n0.000000 11.601241 0.000000\n0.000000 0.000000 7.158367\nSr Br Cl\n10 16 4\ndirect\n0.500000 0.000000 0.150008 Sr\n0.000000 0.500000 0.849992 Sr\n0.843219 0.859477 0.751753 Sr\n0.359477 0.656781 0.751753 Sr\n0.640523 0.343219 0.751753 Sr\n0.156781 0.140523 0.751753 Sr\n0.656781 0.640523 0.248247 Sr\n0.140523 0.843219 0.248247 Sr\n0.859477 0.156781 0.248247 Sr\n0.343219 0.359477 0.248247 Sr\n0.709215 0.089382 0.901841 Br\n0.589382 0.790785 0.901841 Br\n0.410618 0.209215 0.901841 Br\n0.290785 0.910618 0.901841 Br\n0.790785 0.410618 0.098159 Br\n0.910618 0.709215 0.098159 Br\n0.212429 0.403082 0.622939 Br\n0.903082 0.287571 0.622939 Br\n0.096918 0.712429 0.622939 Br\n0.787571 0.596918 0.622939 Br\n0.287571 0.096918 0.377061 Br\n0.596918 0.212429 0.377061 Br\n0.403082 0.787571 0.377061 Br\n0.712429 0.903082 0.377061 Br\n0.209215 0.589382 0.098159 Br\n0.089382 0.290785 0.098159 Br\n0.000000 0.000000 0.500000 Cl\n0.500000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"Br",
"Cl"
],
"chemical_system": "Br-Cl-Sr",
"density": 3.9581126533329796,
"density_atomic": 0.031138550828154456,
"volume": 963.4359725204355,
"volume_molar": 19.339823465885182,
"formula_full": "Sr10 Br16 Cl4",
"formula_reduced": "Sr5(Br4Cl)2",
"formula_anonymous": "A2B5C8",
"energy": -127.8205514,
"energy_per_atom": -4.260685046666667,
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"total_magnetization": 1.6e-06,
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"updated_at": "2021-11-28T01:38:05.547000Z",
"spacegroup": 85
},
{
"id": "mp-1195102",
"created_at": "2022-09-04T14:43:39.805604Z",
"structure_string": "Rb8 Ag40 P16 S64\n1.0\n12.759448 0.000000 0.000000\n0.000000 12.801018 0.000000\n0.000000 0.000000 18.026973\nRb Ag P S\n8 40 16 64\ndirect\n0.537234 0.264509 0.249135 Rb\n0.037234 0.235491 0.750865 Rb\n0.462766 0.764509 0.250865 Rb\n0.962766 0.735491 0.749135 Rb\n0.462766 0.735491 0.750865 Rb\n0.962766 0.764509 0.249135 Rb\n0.537234 0.235491 0.749135 Rb\n0.037234 0.264509 0.250865 Rb\n0.504919 0.019218 0.370410 Ag\n0.004919 0.480782 0.629590 Ag\n0.495081 0.519218 0.129590 Ag\n0.995081 0.980782 0.870410 Ag\n0.495081 0.980782 0.629590 Ag\n0.995081 0.519218 0.370410 Ag\n0.504919 0.480782 0.870410 Ag\n0.004919 0.019218 0.129590 Ag\n0.758416 0.263534 0.118325 Ag\n0.258416 0.236466 0.881675 Ag\n0.241584 0.763534 0.381675 Ag\n0.741584 0.736466 0.618325 Ag\n0.241584 0.736466 0.881675 Ag\n0.741584 0.763534 0.118325 Ag\n0.758416 0.236466 0.618325 Ag\n0.258416 0.263534 0.381675 Ag\n0.758735 0.247251 0.381634 Ag\n0.258735 0.252749 0.618366 Ag\n0.241265 0.747251 0.118366 Ag\n0.741265 0.752749 0.881634 Ag\n0.241265 0.752749 0.618366 Ag\n0.741265 0.747251 0.381634 Ag\n0.758735 0.252749 0.881634 Ag\n0.258735 0.247251 0.118366 Ag\n0.805241 0.062398 0.031597 Ag\n0.305241 0.437602 0.968403 Ag\n0.194759 0.562398 0.468403 Ag\n0.694759 0.937602 0.531597 Ag\n0.194759 0.937602 0.968403 Ag\n0.694759 0.562398 0.031597 Ag\n0.805241 0.437602 0.531597 Ag\n0.305241 0.062398 0.468403 Ag\n0.982605 0.021483 0.385140 Ag\n0.482605 0.478517 0.614860 Ag\n0.017395 0.521483 0.114860 Ag\n0.517395 0.978517 0.885140 Ag\n0.017395 0.978517 0.614860 Ag\n0.517395 0.521483 0.385140 Ag\n0.982605 0.478517 0.885140 Ag\n0.482605 0.021483 0.114860 Ag\n0.519033 0.244988 0.496773 P\n0.019033 0.255012 0.503227 P\n0.480967 0.744988 0.003227 P\n0.980967 0.755012 0.996773 P\n0.480967 0.755012 0.503227 P\n0.980967 0.744988 0.496773 P\n0.519033 0.255012 0.996773 P\n0.019033 0.244988 0.003227 P\n0.753263 0.021969 0.249200 P\n0.253263 0.478031 0.750800 P\n0.246737 0.521969 0.250800 P\n0.746737 0.978031 0.749200 P\n0.246737 0.978031 0.750800 P\n0.746737 0.521969 0.249200 P\n0.753263 0.478031 0.749200 P\n0.253263 0.021969 0.250800 P\n0.608891 0.154001 0.062039 S\n0.108891 0.345999 0.937961 S\n0.391109 0.654001 0.437961 S\n0.891109 0.845999 0.562039 S\n0.391109 0.845999 0.937961 S\n0.891109 0.654001 0.062039 S\n0.608891 0.345999 0.562039 S\n0.108891 0.154001 0.437961 S\n0.621237 0.139557 0.447303 S\n0.121237 0.360443 0.552697 S\n0.378763 0.639557 0.052697 S\n0.878763 0.860443 0.947303 S\n0.378763 0.860443 0.552697 S\n0.878763 0.639557 0.447303 S\n0.621237 0.360443 0.947303 S\n0.121237 0.139557 0.052697 S\n0.681758 0.453824 0.151517 S\n0.181758 0.046176 0.848483 S\n0.318242 0.953824 0.348483 S\n0.818242 0.546176 0.651517 S\n0.318242 0.546176 0.848483 S\n0.818242 0.953824 0.151517 S\n0.681758 0.046176 0.651517 S\n0.181758 0.453824 0.348483 S\n0.691327 0.451534 0.344880 S\n0.191327 0.048466 0.655120 S\n0.308673 0.951534 0.155120 S\n0.808673 0.548466 0.844880 S\n0.308673 0.548466 0.655120 S\n0.808673 0.951534 0.344880 S\n0.691327 0.048466 0.844880 S\n0.191327 0.451534 0.155120 S\n0.794837 0.177363 0.249266 S\n0.294837 0.322637 0.750734 S\n0.205163 0.677363 0.250734 S\n0.705163 0.822637 0.749266 S\n0.205163 0.822637 0.750734 S\n0.705163 0.677363 0.249266 S\n0.794837 0.322637 0.749266 S\n0.294837 0.177363 0.250734 S\n0.904703 0.497425 0.242783 S\n0.404703 0.002575 0.757217 S\n0.095297 0.997425 0.257217 S\n0.595297 0.502575 0.742783 S\n0.095297 0.502575 0.757217 S\n0.595297 0.997425 0.242783 S\n0.904703 0.002575 0.742783 S\n0.404703 0.497425 0.257217 S\n0.917745 0.342180 0.435716 S\n0.417745 0.157820 0.564284 S\n0.082255 0.842180 0.064284 S\n0.582255 0.657820 0.935716 S\n0.082255 0.657820 0.564284 S\n0.582255 0.842180 0.435716 S\n0.917745 0.157820 0.935716 S\n0.417745 0.342180 0.064284 S\n0.934169 0.334839 0.074854 S\n0.434169 0.165161 0.925146 S\n0.065831 0.834839 0.425146 S\n0.565831 0.665161 0.574854 S\n0.065831 0.665161 0.925146 S\n0.565831 0.834839 0.074854 S\n0.934169 0.165161 0.574854 S\n0.434169 0.334839 0.425146 S\n",
"nsites": 128,
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"elements": [
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"Ag",
"P",
"S"
],
"chemical_system": "Ag-P-Rb-S",
"density": 4.255776533341282,
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"volume": 2944.416229244205,
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"formula_full": "Rb8 Ag40 P16 S64",
"formula_reduced": "RbAg5(PS4)2",
"formula_anonymous": "AB2C5D8",
"energy": -545.35047434,
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"updated_at": "2021-11-28T01:36:18.926000Z",
"spacegroup": 61
},
{
"id": "mp-1188789",
"created_at": "2022-09-04T14:46:22.492371Z",
"structure_string": "Tb4 Ga12 Fe1\n1.0\n-4.307710 4.307710 4.307710\n4.307710 -4.307710 4.307710\n4.307710 4.307710 -4.307710\nTb Ga Fe\n4 12 1\ndirect\n0.000000 0.000000 0.500000 Tb\n0.000000 0.500000 0.000000 Tb\n0.500000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Tb\n0.750000 0.250000 0.500000 Ga\n0.750000 0.500000 0.250000 Ga\n0.500000 0.250000 0.750000 Ga\n0.250000 0.500000 0.750000 Ga\n0.250000 0.750000 0.500000 Ga\n0.500000 0.750000 0.250000 Ga\n0.716810 0.716810 0.000000 Ga\n0.283190 0.000000 0.283190 Ga\n0.000000 0.283190 0.283190 Ga\n0.283190 0.283190 0.000000 Ga\n0.716810 0.000000 0.716810 Ga\n0.000000 0.716810 0.716810 Ga\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 17,
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],
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"density": 7.936632882463986,
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"volume": 319.7417639488161,
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"energy": -72.42777665,
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},
{
"id": "mp-1245668",
"created_at": "2022-09-04T14:47:33.354159Z",
"structure_string": "Cu2 As3\n1.0\n4.057333 0.000000 0.000000\n-2.028667 3.513753 0.000000\n0.000000 0.000000 6.090212\nCu As\n2 3\ndirect\n0.333333 0.666667 0.783031 Cu\n0.666667 0.333333 0.216969 Cu\n0.000000 0.000000 0.000000 As\n0.333333 0.666667 0.350662 As\n0.666667 0.333333 0.649338 As\n",
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{
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{
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{
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{
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"structure_string": "Cd4 H20 Br12 N8\n1.0\n18.133090 0.000000 0.000000\n0.000000 3.965573 0.000000\n0.000000 0.376761 10.104567\nCd H Br N\n4 20 12 8\ndirect\n0.569042 0.715252 0.148917 Cd\n0.069042 0.284748 0.351083 Cd\n0.430958 0.284748 0.851083 Cd\n0.930958 0.715252 0.648917 Cd\n0.586740 0.379724 0.539972 H\n0.086740 0.620276 0.960028 H\n0.413260 0.620276 0.460028 H\n0.913260 0.379724 0.039972 H\n0.637318 0.404618 0.676131 H\n0.137318 0.595382 0.823869 H\n0.362682 0.595382 0.323869 H\n0.862682 0.404618 0.176131 H\n0.736601 0.184366 0.576321 H\n0.236601 0.815634 0.923679 H\n0.263399 0.815634 0.423679 H\n0.763399 0.184366 0.076321 H\n0.693884 0.201128 0.427393 H\n0.193884 0.798872 0.072607 H\n0.306116 0.798872 0.572607 H\n0.806116 0.201128 0.927393 H\n0.666164 0.916783 0.546644 H\n0.166164 0.083217 0.953356 H\n0.333836 0.083217 0.453356 H\n0.833836 0.916783 0.046644 H\n0.709067 0.687698 0.247015 Br\n0.209067 0.312302 0.252985 Br\n0.290933 0.312302 0.752985 Br\n0.790933 0.687698 0.747015 Br\n0.517347 0.191207 0.318663 Br\n0.017347 0.808793 0.181337 Br\n0.482653 0.808793 0.681337 Br\n0.982653 0.191207 0.818663 Br\n0.408072 0.752742 0.042464 Br\n0.908072 0.247258 0.457536 Br\n0.591928 0.247258 0.957536 Br\n0.091928 0.752742 0.542464 Br\n0.638650 0.430804 0.574425 N\n0.138650 0.569196 0.925575 N\n0.361350 0.569196 0.425575 N\n0.861350 0.430804 0.074425 N\n0.686078 0.165209 0.528721 N\n0.186078 0.834791 0.971279 N\n0.313922 0.834791 0.471279 N\n0.813922 0.165209 0.028721 N\n",
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]
}