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{
"id": "mp-1222745",
"created_at": "2022-09-04T14:46:28.166185Z",
"structure_string": "Li4 Fe2 Cl8\n1.0\n-3.692137 3.715065 5.158377\n3.692137 -3.715065 5.158377\n3.692137 3.715065 -5.158377\nLi Fe Cl\n4 2 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.119572 0.869572 0.250000 Li\n0.880428 0.130428 0.750000 Li\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.252835 0.733163 0.980328 Cl\n0.252835 0.272507 0.519672 Cl\n0.246717 0.735338 0.511379 Cl\n0.723959 0.735338 0.988621 Cl\n0.747165 0.266837 0.019672 Cl\n0.747165 0.727493 0.480328 Cl\n0.753283 0.264662 0.488621 Cl\n0.276041 0.264662 0.011379 Cl\n",
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{
"id": "mp-1186705",
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"structure_string": "Pr3 Dy1\n1.0\n5.192976 0.000000 0.000000\n0.000000 5.192976 0.000000\n0.000000 0.000000 5.192976\nPr Dy\n3 1\ndirect\n0.000000 0.500000 0.500000 Pr\n0.500000 0.000000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Dy\n",
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"formula_full": "Pr3 Dy1",
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"updated_at": "2021-11-28T01:37:38.429000Z",
"spacegroup": 221
},
{
"id": "mp-1183327",
"created_at": "2022-09-04T14:46:28.183305Z",
"structure_string": "Ba2 Tc2 O5\n1.0\n3.973739 0.000000 0.000000\n0.000000 3.973739 0.000000\n0.000000 0.000000 8.536549\nBa Tc O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.241306 Tc\n0.500000 0.500000 0.758694 Tc\n0.500000 0.000000 0.235999 O\n0.500000 0.000000 0.764001 O\n0.000000 0.500000 0.235999 O\n0.000000 0.500000 0.764001 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Ba-O-Tc",
"density": 6.783354511450378,
"density_atomic": 0.06676694337492711,
"volume": 134.7972446403733,
"volume_molar": 9.019644236494262,
"formula_full": "Ba2 Tc2 O5",
"formula_reduced": "Ba2Tc2O5",
"formula_anonymous": "A2B2C5",
"energy": -68.88098162,
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"updated_at": "2021-11-28T01:37:38.634000Z",
"spacegroup": 123
},
{
"id": "mp-1211605",
"created_at": "2022-09-04T14:46:28.192080Z",
"structure_string": "K4 Rb4 Mn4 V8 O28\n1.0\n8.700949 0.000000 0.000000\n0.000000 8.700949 0.000000\n0.000000 0.000000 11.785426\nK Rb Mn V O\n4 4 4 8 28\ndirect\n0.180911 0.819089 0.000000 K\n0.819089 0.180911 0.000000 K\n0.680911 0.680911 0.500000 K\n0.319089 0.319089 0.500000 K\n0.353256 0.353256 0.000000 Rb\n0.646744 0.646744 0.000000 Rb\n0.146744 0.853256 0.500000 Rb\n0.853256 0.146744 0.500000 Rb\n0.000000 0.500000 0.250000 Mn\n0.000000 0.500000 0.750000 Mn\n0.500000 0.000000 0.250000 Mn\n0.500000 0.000000 0.750000 Mn\n0.139944 0.139944 0.211602 V\n0.860056 0.860056 0.788398 V\n0.860056 0.860056 0.211602 V\n0.360056 0.639944 0.711602 V\n0.360056 0.639944 0.288398 V\n0.139944 0.139944 0.788398 V\n0.639944 0.360056 0.288398 V\n0.639944 0.360056 0.711602 V\n0.000000 0.000000 0.156711 O\n0.000000 0.000000 0.843289 O\n0.500000 0.500000 0.656711 O\n0.500000 0.500000 0.343289 O\n0.087127 0.318588 0.157467 O\n0.912873 0.681412 0.842533 O\n0.912873 0.681412 0.157467 O\n0.181412 0.587127 0.657467 O\n0.412873 0.818588 0.342533 O\n0.087127 0.318588 0.842533 O\n0.818588 0.412873 0.342533 O\n0.587127 0.181412 0.657467 O\n0.818588 0.412873 0.657467 O\n0.587127 0.181412 0.342533 O\n0.181412 0.587127 0.342533 O\n0.412873 0.818588 0.657467 O\n0.318588 0.087127 0.842533 O\n0.681412 0.912873 0.157467 O\n0.681412 0.912873 0.842533 O\n0.318588 0.087127 0.157467 O\n0.142235 0.142235 0.354320 O\n0.857765 0.857765 0.645680 O\n0.857765 0.857765 0.354320 O\n0.357765 0.642235 0.854320 O\n0.357765 0.642235 0.145680 O\n0.142235 0.142235 0.645680 O\n0.642235 0.357765 0.145680 O\n0.642235 0.357765 0.854320 O\n",
"nsites": 48,
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"elements": [
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"Rb",
"Mn",
"V",
"O"
],
"chemical_system": "K-Mn-O-Rb-V",
"density": 2.9285057738674727,
"density_atomic": 0.053797575772779584,
"volume": 892.2335125793339,
"volume_molar": 11.194074590712459,
"formula_full": "K4 Rb4 Mn4 V8 O28",
"formula_reduced": "KRbMnV2O7",
"formula_anonymous": "ABCD2E7",
"energy": -370.93717164,
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"updated_at": "2021-11-28T01:37:37.247000Z",
"spacegroup": 136
},
{
"id": "mp-1041378",
"created_at": "2022-09-04T14:46:28.203672Z",
"structure_string": "Ca6 Ni12 O24\n1.0\n3.070861 -5.318888 0.000000\n3.070861 5.318888 0.000000\n0.000000 0.000000 14.994509\nCa Ni O\n6 12 24\ndirect\n0.333333 0.666667 0.046809 Ca\n0.000000 0.000000 0.385918 Ca\n0.666667 0.333333 0.335848 Ca\n0.666667 0.333333 0.745423 Ca\n0.000000 0.000000 0.989379 Ca\n0.000000 0.000000 0.625676 Ca\n0.324560 0.162280 0.165589 Ni\n0.837720 0.675440 0.165589 Ni\n0.996088 0.498044 0.510725 Ni\n0.837720 0.162280 0.165589 Ni\n0.501956 0.003912 0.510725 Ni\n0.333333 0.666667 0.661616 Ni\n0.333333 0.666667 0.276674 Ni\n0.654525 0.827263 0.827034 Ni\n0.501956 0.498044 0.510725 Ni\n0.172737 0.345475 0.827034 Ni\n0.172737 0.827263 0.827034 Ni\n0.666667 0.333333 0.953157 Ni\n0.711580 0.855790 0.101224 O\n0.000000 0.000000 0.241638 O\n0.144210 0.288420 0.101224 O\n0.144210 0.855790 0.101224 O\n0.369974 0.184987 0.450612 O\n0.511296 0.488704 0.229563 O\n0.666667 0.333333 0.588918 O\n0.511296 0.022592 0.229563 O\n0.666667 0.333333 0.076161 O\n0.815013 0.630026 0.450612 O\n0.815013 0.184987 0.450612 O\n0.977408 0.488704 0.229563 O\n0.066755 0.533378 0.738298 O\n0.197985 0.802015 0.577358 O\n0.197985 0.395970 0.577358 O\n0.333333 0.666667 0.893298 O\n0.333333 0.666667 0.417786 O\n0.466622 0.933245 0.738298 O\n0.466622 0.533378 0.738298 O\n0.604030 0.802015 0.577358 O\n0.824685 0.175315 0.895914 O\n0.824685 0.649369 0.895914 O\n0.000000 0.000000 0.772645 O\n0.350631 0.175315 0.895914 O\n",
"nsites": 42,
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"elements": [
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"Ni",
"O"
],
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"density": 4.50460900498882,
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"volume": 489.8275964582748,
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"formula_full": "Ca6 Ni12 O24",
"formula_reduced": "Ca(NiO2)2",
"formula_anonymous": "AB2C4",
"energy": -265.94318889,
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"updated_at": "2021-11-28T01:37:36.681000Z",
"spacegroup": 156
},
{
"id": "mp-1210939",
"created_at": "2022-09-04T14:46:28.206123Z",
"structure_string": "Mn2 Pd1 N4 O8\n1.0\n4.982279 0.187587 1.419540\n1.773829 6.774387 2.183998\n0.781007 -0.469223 7.091839\nMn Pd N O\n2 1 4 8\ndirect\n0.048634 0.646471 0.635467 Mn\n0.969326 0.004102 0.020957 Mn\n0.508976 0.326369 0.326740 Pd\n0.644421 0.570688 0.284375 N\n0.402843 0.425078 0.060113 N\n0.612989 0.227174 0.595041 N\n0.372352 0.083629 0.367914 N\n0.135901 0.794292 0.118479 O\n0.357371 0.654116 0.630096 O\n0.909203 0.180321 0.160810 O\n0.860113 0.587596 0.865038 O\n0.880840 0.857162 0.539917 O\n0.158540 0.060707 0.790608 O\n0.659657 0.996447 0.027130 O\n0.109032 0.472149 0.493015 O\n",
"nsites": 15,
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"elements": [
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"N",
"O"
],
"chemical_system": "Mn-N-O-Pd",
"density": 2.8439845212907304,
"density_atomic": 0.06417474830724991,
"volume": 233.7367951672267,
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"formula_full": "Mn2 Pd1 N4 O8",
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"updated_at": "2021-11-28T01:37:40.328000Z",
"spacegroup": 2
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{
"id": "mp-1009264",
"created_at": "2022-09-04T14:46:28.232834Z",
"structure_string": "Nb1 Co1\n1.0\n3.082030 0.000000 0.000000\n0.000000 3.082030 0.000000\n0.000000 0.000000 3.082030\nNb Co\n1 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Co\n",
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{
"id": "mp-1212719",
"created_at": "2022-09-04T14:46:28.240263Z",
"structure_string": "Fe20 Si4 C4\n1.0\n3.970307 -4.962955 0.000000\n3.970307 4.962955 0.000000\n0.000000 0.000000 7.413870\nFe Si C\n20 4 4\ndirect\n0.934336 0.692711 0.013386 Fe\n0.065664 0.307289 0.513386 Fe\n0.307289 0.065664 0.513386 Fe\n0.692711 0.934336 0.013386 Fe\n0.877533 0.126868 0.262408 Fe\n0.122467 0.873132 0.762408 Fe\n0.873132 0.122467 0.762408 Fe\n0.126868 0.877533 0.262408 Fe\n0.152143 0.152143 0.012135 Fe\n0.847857 0.847857 0.512135 Fe\n0.809882 0.513658 0.322245 Fe\n0.190118 0.486342 0.822245 Fe\n0.486342 0.190118 0.822245 Fe\n0.513658 0.809882 0.322245 Fe\n0.193627 0.488181 0.201193 Fe\n0.806373 0.511819 0.701193 Fe\n0.511819 0.806373 0.701193 Fe\n0.488181 0.193627 0.201193 Fe\n0.533305 0.533305 0.003548 Fe\n0.466695 0.466695 0.503549 Fe\n0.821055 0.326534 0.011698 Si\n0.178945 0.673466 0.511698 Si\n0.673466 0.178945 0.511698 Si\n0.326534 0.821055 0.011698 Si\n0.188682 0.188682 0.726345 C\n0.811318 0.811318 0.226345 C\n0.193930 0.193930 0.300911 C\n0.806070 0.806070 0.800911 C\n",
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"formula_full": "Fe20 Si4 C4",
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{
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