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{
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{
"id": "mp-778141",
"created_at": "2022-09-04T14:40:55.694436Z",
"structure_string": "Sm8 Pb8 O28\n1.0\n7.177762 0.000000 0.000000\n0.000000 7.595628 0.000000\n0.000000 2.418708 12.456425\nSm Pb O\n8 8 28\ndirect\n0.899299 0.527663 0.644279 Sm\n0.399299 0.472337 0.855721 Sm\n0.685668 0.729529 0.387116 Sm\n0.185668 0.270471 0.112884 Sm\n0.814332 0.729529 0.887116 Sm\n0.314332 0.270471 0.612884 Sm\n0.600701 0.527663 0.144279 Sm\n0.100701 0.472337 0.355721 Sm\n0.885327 0.232950 0.898052 Pb\n0.385327 0.767050 0.601948 Pb\n0.110996 0.942646 0.388076 Pb\n0.610996 0.057354 0.111924 Pb\n0.389004 0.942646 0.888076 Pb\n0.889004 0.057354 0.611924 Pb\n0.614673 0.232950 0.398052 Pb\n0.114673 0.767050 0.101948 Pb\n0.689117 0.001532 0.935070 O\n0.234805 0.530751 0.676210 O\n0.115894 0.393090 0.932461 O\n0.035724 0.785149 0.262685 O\n0.606458 0.802229 0.206033 O\n0.615894 0.606910 0.567539 O\n0.993758 0.682047 0.468941 O\n0.734805 0.469249 0.823790 O\n0.392530 0.844198 0.423880 O\n0.464276 0.785149 0.762685 O\n0.189117 0.998468 0.564930 O\n0.893542 0.802229 0.706033 O\n0.892530 0.155802 0.076120 O\n0.506242 0.682047 0.968941 O\n0.493758 0.317953 0.031059 O\n0.107470 0.844198 0.923880 O\n0.106458 0.197771 0.293967 O\n0.810883 0.001532 0.435070 O\n0.535724 0.214851 0.237315 O\n0.607470 0.155802 0.576120 O\n0.265195 0.530751 0.176210 O\n0.006242 0.317953 0.531059 O\n0.384106 0.393090 0.432461 O\n0.393542 0.197771 0.793967 O\n0.964276 0.214851 0.737315 O\n0.884106 0.606910 0.067539 O\n0.765195 0.469249 0.323790 O\n0.310883 0.998468 0.064930 O\n",
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"volume": 679.1194332998808,
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"formula_full": "Sm8 Pb8 O28",
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"updated_at": "2021-11-28T01:35:00.288000Z",
"spacegroup": 14
},
{
"id": "mp-1183876",
"created_at": "2022-09-04T14:40:55.698943Z",
"structure_string": "Cd2 Hg4 Se2 O12\n1.0\n6.936146 0.000000 0.000000\n-3.064595 6.682571 0.000000\n-3.120106 -2.288932 7.063275\nCd Hg Se O\n2 4 2 12\ndirect\n0.449369 0.096765 0.783889 Cd\n0.550631 0.903235 0.216111 Cd\n0.492049 0.606275 0.788777 Hg\n0.507951 0.393725 0.211223 Hg\n0.015273 0.403946 0.202596 Hg\n0.984727 0.596054 0.797404 Hg\n0.905300 0.069020 0.698146 Se\n0.094700 0.930980 0.301854 Se\n0.775433 0.149730 0.519633 O\n0.224567 0.850270 0.480367 O\n0.207358 0.233792 0.818313 O\n0.792642 0.766208 0.181687 O\n0.346732 0.776133 0.868087 O\n0.653269 0.223867 0.131913 O\n0.147762 0.170815 0.385373 O\n0.852238 0.829185 0.614627 O\n0.632241 0.421276 0.739614 O\n0.367759 0.578724 0.260386 O\n0.801787 0.081081 0.854612 O\n0.198213 0.918919 0.145388 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Cd-Hg-O-Se",
"density": 6.984655857350759,
"density_atomic": 0.06108886729898432,
"volume": 327.3918945348087,
"volume_molar": 9.858000362858466,
"formula_full": "Cd2 Hg4 Se2 O12",
"formula_reduced": "CdHg2SeO6",
"formula_anonymous": "ABC2D6",
"energy": -90.59355775,
"energy_per_atom": -4.5296778875,
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"updated_at": "2021-11-28T01:35:02.280000Z",
"spacegroup": 2
},
{
"id": "mp-754710",
"created_at": "2022-09-04T14:40:56.917808Z",
"structure_string": "Sr2 Ca1 I6\n1.0\n4.075578 -7.059108 0.000000\n4.075578 7.059108 0.000000\n0.000000 0.000000 7.189896\nSr Ca I\n2 1 6\ndirect\n0.333333 0.666667 0.500000 Sr\n0.666667 0.333333 0.500000 Sr\n0.000000 0.000000 0.000000 Ca\n0.000000 0.671051 0.757836 I\n0.000000 0.328949 0.242164 I\n0.328949 0.328949 0.757836 I\n0.671051 0.671051 0.242164 I\n0.328949 0.000000 0.242164 I\n0.671051 0.000000 0.757836 I\n",
"nsites": 9,
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"elements": [
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"density": 3.9204739672024225,
"density_atomic": 0.02175458834387352,
"volume": 413.70582875380217,
"volume_molar": 27.682163710976138,
"formula_full": "Sr2 Ca1 I6",
"formula_reduced": "Sr2CaI6",
"formula_anonymous": "AB2C6",
"energy": -31.62733585,
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"band_gap": 3.6671,
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"updated_at": "2021-11-28T01:34:59.314000Z",
"spacegroup": 162
},
{
"id": "mp-1214669",
"created_at": "2022-09-04T14:40:55.681815Z",
"structure_string": "Ba2 Mn5 O10\n1.0\n1.640382 6.567201 0.000000\n-1.640382 6.567201 0.000000\n0.000000 0.445639 9.973534\nBa Mn O\n2 5 10\ndirect\n0.254542 0.254542 0.187416 Ba\n0.745458 0.745458 0.812584 Ba\n0.849422 0.849422 0.505082 Mn\n0.150578 0.150578 0.494918 Mn\n0.000000 0.000000 0.000000 Mn\n0.504695 0.504695 0.261392 Mn\n0.495305 0.495305 0.738608 Mn\n0.926751 0.926751 0.664612 O\n0.073249 0.073249 0.335388 O\n0.590566 0.590566 0.088404 O\n0.409434 0.409434 0.911596 O\n0.732849 0.732849 0.393415 O\n0.267151 0.267151 0.606585 O\n0.594374 0.594374 0.592473 O\n0.405626 0.405626 0.407527 O\n0.921775 0.921775 0.165650 O\n0.078225 0.078225 0.834350 O\n",
"nsites": 17,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Ba-Mn-O",
"density": 5.481483223177706,
"density_atomic": 0.07911239809956086,
"volume": 214.8841446900137,
"volume_molar": 7.612132743620406,
"formula_full": "Ba2 Mn5 O10",
"formula_reduced": "Ba2Mn5O10",
"formula_anonymous": "A2B5C10",
"energy": -136.06992065,
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"updated_at": "2021-11-28T01:34:58.140000Z",
"spacegroup": 12
},
{
"id": "mp-1386640",
"created_at": "2022-09-04T14:40:55.690676Z",
"structure_string": "Ti4 O8\n1.0\n1.474097 -4.796530 0.000000\n1.474097 4.796530 0.000000\n0.000000 0.000000 10.235223\nTi O\n4 8\ndirect\n0.133087 0.866913 0.083142 Ti\n0.866913 0.133087 0.916858 Ti\n0.133087 0.866913 0.416858 Ti\n0.866913 0.133087 0.583142 Ti\n0.754400 0.245600 0.397134 O\n0.245600 0.754400 0.602866 O\n0.245600 0.754400 0.897134 O\n0.754400 0.245600 0.102866 O\n0.065765 0.934235 0.250000 O\n0.934235 0.065765 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"elements": [
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],
"chemical_system": "O-Ti",
"density": 3.6651301621485137,
"density_atomic": 0.08290881609327483,
"volume": 144.73732186091829,
"volume_molar": 7.263571045598958,
"formula_full": "Ti4 O8",
"formula_reduced": "TiO2",
"formula_anonymous": "AB2",
"energy": -111.42313658,
"energy_per_atom": -9.285261381666666,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:00.307000Z",
"spacegroup": 63
},
{
"id": "mp-1516749",
"created_at": "2022-09-04T14:40:55.692823Z",
"structure_string": "Sr1 Eu1 Zr2 O6\n1.0\n0.000000 0.000000 4.231696\n4.116323 -4.129756 0.000000\n4.116323 4.129756 0.000000\nSr Eu Zr O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.000000 Eu\n0.000000 -0.000000 0.500000 Zr\n-0.000000 0.500000 0.000000 Zr\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.309891 0.690109 O\n-0.000000 0.690109 0.309891 O\n-0.000000 0.810586 0.810586 O\n-0.000000 0.189414 0.189414 O\n",
"nsites": 10,
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"elements": [
"Sr",
"Eu",
"Zr",
"O"
],
"chemical_system": "Eu-O-Sr-Zr",
"density": 5.978942436431493,
"density_atomic": 0.06950590539161698,
"volume": 143.87266727419808,
"volume_molar": 8.664214538418664,
"formula_full": "Sr1 Eu1 Zr2 O6",
"formula_reduced": "SrEuZr2O6",
"formula_anonymous": "ABC2D6",
"energy": -94.94654028,
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"updated_at": "2021-11-28T01:35:00.236000Z",
"spacegroup": 65
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{
"id": "mp-725670",
"created_at": "2022-09-04T14:40:55.697806Z",
"structure_string": "Zn2 N4 Cl4\n1.0\n-4.012824 4.064477 4.230953\n4.012824 -4.064477 4.230953\n4.012824 4.064477 -4.230953\nZn N Cl\n2 4 4\ndirect\n0.250000 0.646595 0.396595 Zn\n0.750000 0.353405 0.603405 Zn\n0.042424 0.280598 0.238175 N\n0.542424 0.304249 0.761825 N\n0.957576 0.719402 0.761825 N\n0.457576 0.695751 0.238175 N\n0.000987 0.738778 0.239765 Cl\n0.999013 0.261222 0.760235 Cl\n0.500987 0.261222 0.262210 Cl\n0.499013 0.738778 0.737790 Cl\n",
"nsites": 10,
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"elements": [
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"N",
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],
"chemical_system": "Cl-N-Zn",
"density": 1.9771460206269549,
"density_atomic": 0.036228222399183795,
"volume": 276.027895871184,
"volume_molar": 16.62278842622893,
"formula_full": "Zn2 N4 Cl4",
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"formula_anonymous": "AB2C2",
"energy": -30.57923853,
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"updated_at": "2021-11-28T01:35:20.108000Z",
"spacegroup": 74
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{
"id": "mp-725908",
"created_at": "2022-09-04T14:40:55.719340Z",
"structure_string": "K2 U4 Cl4 O18\n1.0\n7.360207 0.000000 0.000000\n-3.480216 7.327266 0.000000\n-2.927636 -2.181022 11.465373\nK U Cl O\n2 4 4 18\ndirect\n0.530658 0.023474 0.215765 K\n0.469342 0.976526 0.784235 K\n0.800015 0.668883 0.750471 U\n0.199985 0.331117 0.249529 U\n0.857460 0.781516 0.058179 U\n0.142540 0.218484 0.941821 U\n0.009711 0.027987 0.699763 Cl\n0.990289 0.972013 0.300237 Cl\n0.619120 0.331876 0.621865 Cl\n0.380880 0.668124 0.378135 Cl\n0.057977 0.674937 0.775696 O\n0.942023 0.325063 0.224304 O\n0.556164 0.688025 0.698690 O\n0.443836 0.311975 0.301310 O\n0.106526 0.763704 0.093891 O\n0.893474 0.236296 0.906109 O\n0.641642 0.848650 0.036996 O\n0.358358 0.151350 0.963004 O\n0.730853 0.565179 0.895036 O\n0.269147 0.434821 0.104964 O\n0.923382 0.901325 0.904257 O\n0.076618 0.098675 0.095743 O\n0.881327 0.666466 0.507545 O\n0.118673 0.333534 0.492455 O\n0.729141 0.579447 0.128453 O\n0.270859 0.420553 0.871547 O\n0.933055 0.253244 0.491871 O\n0.066945 0.746756 0.508129 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.9211686460236796,
"density_atomic": 0.04528327792599335,
"volume": 618.3297959516208,
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"formula_full": "K2 U4 Cl4 O18",
"formula_reduced": "KU2Cl2O9",
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"energy": -196.35441604,
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"spacegroup": 2
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{
"id": "mp-1037254",
"created_at": "2022-09-04T14:40:55.817455Z",
"structure_string": "Y1 Mg30 Cr1 O32\n1.0\n8.634746 0.000000 0.000000\n0.000000 8.634746 0.000000\n0.000000 0.000000 8.610497\nY Mg Cr O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256432 0.000000 0.258052 Mg\n0.256432 0.000000 0.741948 Mg\n0.743568 0.000000 0.258052 Mg\n0.743568 0.000000 0.741948 Mg\n0.250565 0.500000 0.251713 Mg\n0.250565 0.500000 0.748287 Mg\n0.749435 0.500000 0.251713 Mg\n0.749435 0.500000 0.748287 Mg\n0.000000 0.256432 0.258052 Mg\n0.000000 0.256432 0.741948 Mg\n0.500000 0.250565 0.251713 Mg\n0.500000 0.250565 0.748287 Mg\n0.000000 0.743568 0.258052 Mg\n0.000000 0.743568 0.741948 Mg\n0.500000 0.749435 0.251713 Mg\n0.500000 0.749435 0.748287 Mg\n0.256110 0.256110 0.000000 Mg\n0.250241 0.250241 0.500000 Mg\n0.743890 0.256110 0.000000 Mg\n0.749759 0.250241 0.500000 Mg\n0.256110 0.743890 0.000000 Mg\n0.250241 0.749759 0.500000 Mg\n0.743890 0.743890 0.000000 Mg\n0.749759 0.749759 0.500000 Mg\n0.000000 0.000000 0.500000 Cr\n0.000000 0.259567 0.000000 O\n0.000000 0.268544 0.500000 O\n0.500000 0.251733 0.000000 O\n0.500000 0.253178 0.500000 O\n0.000000 0.740433 0.000000 O\n0.000000 0.731456 0.500000 O\n0.500000 0.748267 0.000000 O\n0.500000 0.746822 0.500000 O\n0.249227 0.249227 0.248765 O\n0.249227 0.249227 0.751235 O\n0.750773 0.249227 0.248765 O\n0.750773 0.249227 0.751235 O\n0.249227 0.750773 0.248765 O\n0.249227 0.750773 0.751235 O\n0.750773 0.750773 0.248765 O\n0.750773 0.750773 0.751235 O\n0.000000 0.000000 0.252636 O\n0.000000 0.000000 0.747364 O\n0.500000 0.000000 0.247172 O\n0.500000 0.000000 0.752828 O\n0.000000 0.500000 0.247172 O\n0.000000 0.500000 0.752828 O\n0.500000 0.500000 0.248634 O\n0.500000 0.500000 0.751366 O\n0.259567 0.000000 0.000000 O\n0.268544 0.000000 0.500000 O\n0.740433 0.000000 0.000000 O\n0.731456 0.000000 0.500000 O\n0.251733 0.500000 0.000000 O\n0.253178 0.500000 0.500000 O\n0.748267 0.500000 0.000000 O\n0.746822 0.500000 0.500000 O\n",
"nsites": 64,
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"elements": [
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],
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"formula_full": "Y1 Mg30 Cr1 O32",
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"formula_anonymous": "ABC30D32",
"energy": -413.15429332,
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"spacegroup": 123
},
{
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"created_at": "2022-09-04T14:40:55.871365Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.046658 0.000000 0.000000\n-1.717602 -5.590325 0.000000\n-1.590089 0.290563 -9.992793\nLi Mn Co O\n9 2 5 16\ndirect\n0.991799 0.245451 0.244225 Li\n0.499410 0.875815 0.627139 Li\n0.996836 0.000624 0.496296 Li\n0.500082 0.626148 0.881394 Li\n0.004311 0.750060 0.753636 Li\n0.506591 0.377318 0.123369 Li\n0.006720 0.504714 0.002293 Li\n0.496976 0.121050 0.368575 Li\n0.500597 0.874730 0.126097 Li\n0.001967 0.997843 0.006949 Mn\n0.496631 0.629215 0.367389 Mn\n0.002016 0.251685 0.752012 Co\n0.998162 0.497304 0.499466 Co\n0.502908 0.118308 0.883927 Co\n0.997650 0.750723 0.248425 Co\n0.496423 0.371328 0.625501 Co\n0.765361 0.177118 0.054433 O\n0.243487 0.791966 0.426090 O\n0.748906 0.910846 0.313708 O\n0.242948 0.551976 0.683126 O\n0.730265 0.667585 0.552106 O\n0.242982 0.296394 0.939533 O\n0.744402 0.415763 0.807577 O\n0.219497 0.042760 0.180533 O\n0.258959 0.335336 0.437838 O\n0.767757 0.947885 0.824974 O\n0.253460 0.082749 0.686856 O\n0.783521 0.706593 0.069631 O\n0.248447 0.838091 0.936240 O\n0.742669 0.461820 0.313273 O\n0.248644 0.577821 0.203244 O\n0.759616 0.202978 0.564152 O\n",
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
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"density_atomic": 0.11350687202569516,
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"volume_molar": 5.305529658712413,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"spacegroup": 1
},
{
"id": "mp-1201252",
"created_at": "2022-09-04T14:40:55.876623Z",
"structure_string": "Cs4 Be8 P8 H4 O32\n1.0\n4.963447 -0.004838 -0.230287\n-0.211435 10.833637 -0.523271\n-0.046008 -0.046303 13.257450\nCs Be P H O\n4 8 8 4 32\ndirect\n0.255025 0.721418 0.844326 Cs\n0.744975 0.278582 0.155674 Cs\n0.269069 0.257709 0.672111 Cs\n0.730931 0.742291 0.327889 Cs\n0.724601 0.453663 0.872175 Be\n0.275399 0.546337 0.127825 Be\n0.186042 0.564509 0.537326 Be\n0.813958 0.435491 0.462674 Be\n0.784531 0.831492 0.664864 Be\n0.215469 0.168508 0.335136 Be\n0.332366 0.067463 0.958307 Be\n0.667634 0.932537 0.041693 Be\n0.227288 0.345758 0.956734 P\n0.772712 0.654242 0.043266 P\n0.689617 0.555343 0.662198 P\n0.310383 0.444657 0.337802 P\n0.274106 0.831232 0.545493 P\n0.725894 0.168768 0.454507 P\n0.823941 0.018031 0.842386 P\n0.176059 0.981969 0.157614 P\n0.262956 0.994644 0.452252 H\n0.737044 0.005356 0.547748 H\n0.838145 0.223582 0.846396 H\n0.161855 0.776418 0.153604 H\n0.419596 0.401810 0.883343 O\n0.580404 0.598190 0.116657 O\n0.935526 0.341871 0.904935 O\n0.064474 0.658129 0.095065 O\n0.304689 0.211443 0.977879 O\n0.695311 0.788557 0.022121 O\n0.223366 0.418361 0.059485 O\n0.776634 0.581639 0.940515 O\n0.870929 0.528530 0.568825 O\n0.129071 0.471470 0.431175 O\n0.396486 0.523818 0.623294 O\n0.603514 0.476182 0.376706 O\n0.728946 0.691627 0.696976 O\n0.271054 0.308373 0.303024 O\n0.769483 0.473344 0.749236 O\n0.230517 0.526656 0.250764 O\n0.096510 0.856098 0.634735 O\n0.903490 0.143902 0.365265 O\n0.574076 0.867316 0.570981 O\n0.425924 0.132684 0.429019 O\n0.237919 0.698657 0.500256 O\n0.762081 0.301343 0.499744 O\n0.183840 0.909480 0.451737 O\n0.816160 0.090520 0.548263 O\n0.728559 0.919243 0.764069 O\n0.271441 0.080757 0.235931 O\n0.643888 0.014356 0.936102 O\n0.356112 0.985644 0.063898 O\n0.118248 0.002956 0.878423 O\n0.881752 0.997044 0.121577 O\n0.779164 0.148626 0.797823 O\n0.220836 0.851374 0.202177 O\n",
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"formula_full": "Cs4 Be8 P8 H4 O32",
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"updated_at": "2021-11-28T01:34:56.790000Z",
"spacegroup": 2
},
{
"id": "mp-1193201",
"created_at": "2022-09-04T14:40:55.697505Z",
"structure_string": "Gd12 Se12 N4\n1.0\n4.016449 0.000000 0.000000\n0.000000 12.693764 0.000000\n0.000000 0.000000 13.293679\nGd Se N\n12 12 4\ndirect\n0.250000 0.065379 0.366823 Gd\n0.250000 0.565379 0.133177 Gd\n0.750000 0.934621 0.633177 Gd\n0.750000 0.434621 0.866823 Gd\n0.250000 0.705730 0.359085 Gd\n0.250000 0.205730 0.140915 Gd\n0.750000 0.294270 0.640915 Gd\n0.750000 0.794270 0.859085 Gd\n0.250000 0.541346 0.650837 Gd\n0.250000 0.041346 0.849163 Gd\n0.750000 0.458654 0.349163 Gd\n0.750000 0.958654 0.150837 Gd\n0.250000 0.869628 0.995246 Se\n0.250000 0.369628 0.504754 Se\n0.750000 0.130372 0.004754 Se\n0.750000 0.630372 0.495246 Se\n0.250000 0.095171 0.603799 Se\n0.250000 0.595171 0.896201 Se\n0.750000 0.904829 0.396201 Se\n0.750000 0.404829 0.103799 Se\n0.250000 0.775298 0.688848 Se\n0.250000 0.275298 0.811152 Se\n0.750000 0.224702 0.311152 Se\n0.750000 0.724702 0.188848 Se\n0.250000 0.038658 0.203303 N\n0.250000 0.538658 0.296697 N\n0.750000 0.961342 0.796697 N\n0.750000 0.461342 0.703303 N\n",
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]
}