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{
"id": "mp-1234230",
"created_at": "2022-09-04T14:44:02.038371Z",
"structure_string": "Mg1 Fe8 O14 F2\n1.0\n5.147397 0.539682 -0.029333\n0.548606 5.151037 -0.033929\n-0.062240 -0.068513 11.628253\nMg Fe O F\n1 8 14 2\ndirect\n0.202701 0.182820 0.121259 Mg\n0.913779 0.894896 0.993847 Fe\n0.915356 0.915382 0.261547 Fe\n0.071250 0.068006 0.497134 Fe\n0.086454 0.068167 0.747558 Fe\n0.530725 0.521941 0.124901 Fe\n0.488937 0.479273 0.625627 Fe\n0.463910 0.512525 0.872527 Fe\n0.494821 0.492091 0.377470 Fe\n0.179117 0.807732 0.126571 O\n0.215940 0.832557 0.619445 O\n0.170729 0.821493 0.874739 O\n0.194116 0.813627 0.378140 O\n0.353492 0.359241 0.003932 O\n0.369065 0.352943 0.237939 O\n0.325535 0.318515 0.499857 O\n0.314594 0.318152 0.755676 O\n0.668872 0.674547 0.998161 O\n0.681063 0.679685 0.248585 O\n0.627354 0.639706 0.758280 O\n0.820653 0.175605 0.121478 O\n0.818371 0.193055 0.378416 O\n0.840540 0.212533 0.623248 O\n0.664396 0.658920 0.501336 F\n0.796560 0.187154 0.874548 F\n",
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"formula_full": "Mg1 Fe8 O14 F2",
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"energy": -181.71801454,
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},
{
"id": "mp-1394172",
"created_at": "2022-09-04T14:44:02.097638Z",
"structure_string": "Mg4 Ni4 O10\n1.0\n3.730628 0.000000 0.000000\n0.000000 4.925968 0.000000\n0.000000 0.000000 10.297214\nMg Ni O\n4 4 10\ndirect\n0.000000 0.246708 0.902563 Mg\n0.000000 0.753292 0.097437 Mg\n0.000000 0.746708 0.597437 Mg\n0.000000 0.253292 0.402563 Mg\n0.500000 0.217431 0.637742 Ni\n0.500000 0.782569 0.362258 Ni\n0.500000 0.282569 0.137742 Ni\n0.500000 0.717431 0.862258 Ni\n0.500000 0.500000 0.500000 O\n0.500000 0.169467 0.320946 O\n0.500000 0.669467 0.179054 O\n0.500000 0.330533 0.820946 O\n0.000000 0.305832 0.103272 O\n0.000000 0.694168 0.896728 O\n0.500000 0.830533 0.679054 O\n0.000000 0.194168 0.603272 O\n0.500000 0.000000 0.000000 O\n0.000000 0.805832 0.396728 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
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],
"chemical_system": "Mg-Ni-O",
"density": 4.317277695970179,
"density_atomic": 0.09512161930387318,
"volume": 189.23142952915512,
"volume_molar": 6.330990582447737,
"formula_full": "Mg4 Ni4 O10",
"formula_reduced": "Mg2Ni2O5",
"formula_anonymous": "A2B2C5",
"energy": -108.55830517,
"energy_per_atom": -6.031016953888889,
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"updated_at": "2021-11-28T01:36:21.272000Z",
"spacegroup": 55
},
{
"id": "mp-1094099",
"created_at": "2022-09-04T14:46:32.331258Z",
"structure_string": "Sr10 Fe10 O27\n1.0\n3.866449 0.000000 0.000000\n0.000000 7.909677 0.000000\n0.000000 0.000000 19.703471\nSr Fe O\n10 10 27\ndirect\n0.000000 0.267075 0.097685 Sr\n0.000000 0.249652 0.300802 Sr\n0.000000 0.242189 0.503519 Sr\n0.000000 0.257385 0.697956 Sr\n0.000000 0.265404 0.899293 Sr\n0.000000 0.732925 0.097685 Sr\n0.000000 0.750348 0.300802 Sr\n0.000000 0.757811 0.503519 Sr\n0.000000 0.742615 0.697956 Sr\n0.000000 0.734596 0.899293 Sr\n0.500000 0.000000 0.007648 Fe\n0.500000 0.000000 0.200268 Fe\n0.500000 0.000000 0.399647 Fe\n0.500000 0.000000 0.599366 Fe\n0.500000 0.000000 0.794514 Fe\n0.500000 0.500000 0.998458 Fe\n0.500000 0.500000 0.201625 Fe\n0.500000 0.500000 0.400336 Fe\n0.500000 0.500000 0.598174 Fe\n0.500000 0.500000 0.800045 Fe\n0.500000 0.241319 0.994728 O\n0.500000 0.236518 0.199748 O\n0.500000 0.262804 0.399056 O\n0.500000 0.252199 0.600146 O\n0.500000 0.239754 0.806627 O\n0.500000 0.758681 0.994728 O\n0.500000 0.763482 0.199748 O\n0.500000 0.737196 0.399056 O\n0.500000 0.747801 0.600146 O\n0.500000 0.760246 0.806627 O\n0.500000 0.000000 0.104672 O\n0.500000 0.000000 0.294443 O\n0.500000 0.000000 0.500570 O\n0.500000 0.000000 0.699264 O\n0.500000 0.500000 0.098651 O\n0.500000 0.500000 0.305076 O\n0.500000 0.500000 0.494360 O\n0.500000 0.500000 0.702435 O\n0.500000 0.500000 0.899625 O\n0.000000 0.000000 0.987019 O\n0.000000 0.000000 0.396839 O\n0.000000 0.000000 0.599567 O\n0.000000 0.000000 0.817155 O\n0.000000 0.500000 0.000668 O\n0.000000 0.500000 0.201493 O\n0.000000 0.500000 0.598897 O\n0.000000 0.500000 0.800066 O\n",
"nsites": 47,
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"elements": [
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],
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"density": 5.143922881510872,
"density_atomic": 0.07799811082935364,
"volume": 602.5786971023934,
"volume_molar": 7.720880282825569,
"formula_full": "Sr10 Fe10 O27",
"formula_reduced": "Sr10Fe10O27",
"formula_anonymous": "A10B10C27",
"energy": -342.95265582,
"energy_per_atom": -7.296865017446809,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:34.405000Z",
"spacegroup": 25
},
{
"id": "mp-1111083",
"created_at": "2022-09-04T14:46:32.502123Z",
"structure_string": "Na2 In1 Cu1 F6\n1.0\n0.000000 4.249819 4.249819\n4.249819 0.000000 4.249819\n4.249819 4.249819 0.000000\nNa In Cu 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 In\n0.500000 0.500000 0.500000 Cu\n0.750591 0.249409 0.249409 F\n0.249409 0.249409 0.750591 F\n0.249409 0.750591 0.750591 F\n0.249409 0.750591 0.249409 F\n0.750591 0.249409 0.750591 F\n0.750591 0.750591 0.249409 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"In",
"Cu",
"F"
],
"chemical_system": "Cu-F-In-Na",
"density": 3.659766600510928,
"density_atomic": 0.06514164221220121,
"volume": 153.5116349603936,
"volume_molar": 9.244686740292272,
"formula_full": "Na2 In1 Cu1 F6",
"formula_reduced": "Na2InCuF6",
"formula_anonymous": "ABC2D6",
"energy": -45.34808202,
"energy_per_atom": -4.534808202,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:36.141000Z",
"spacegroup": 225
},
{
"id": "mp-768447",
"created_at": "2022-09-04T14:46:32.503230Z",
"structure_string": "Li2 Mn6 P6 O24\n1.0\n6.750138 0.000000 0.000000\n-2.763002 8.074538 0.000000\n-2.842928 -0.975222 8.045114\nLi Mn P O\n2 6 6 24\ndirect\n0.248011 0.987991 0.010635 Li\n0.000239 0.500883 0.500517 Li\n0.357602 0.934004 0.617287 Mn\n0.745327 0.728944 0.270933 Mn\n0.854136 0.614155 0.935322 Mn\n0.138813 0.381542 0.064360 Mn\n0.255815 0.276693 0.723503 Mn\n0.651045 0.066562 0.387353 Mn\n0.368715 0.653941 0.872605 P\n0.752432 0.292549 0.712165 P\n0.880821 0.873080 0.656365 P\n0.124961 0.127696 0.345632 P\n0.247538 0.707119 0.288087 P\n0.625735 0.343675 0.126765 P\n0.373019 0.828012 0.820980 O\n0.966769 0.265688 0.834254 O\n0.190329 0.593440 0.960243 O\n0.767321 0.274618 0.536181 O\n0.696335 0.474490 0.276219 O\n0.601404 0.670215 0.004071 O\n0.893031 0.991196 0.323234 O\n0.835126 0.729482 0.527345 O\n0.746061 0.471158 0.734127 O\n0.309632 0.044493 0.408852 O\n0.535344 0.170606 0.731836 O\n0.901565 0.819938 0.833269 O\n0.125396 0.181020 0.173163 O\n0.461245 0.831538 0.263984 O\n0.693103 0.953659 0.595082 O\n0.251161 0.528465 0.265407 O\n0.166796 0.272733 0.472049 O\n0.111754 0.013728 0.683553 O\n0.393871 0.323012 0.990872 O\n0.301704 0.525843 0.721531 O\n0.234228 0.726263 0.463887 O\n0.806948 0.401775 0.041373 O\n0.036542 0.738493 0.163364 O\n0.600128 0.165835 0.179066 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.458743037447261,
"density_atomic": 0.08666047392673594,
"volume": 438.4928708343526,
"volume_molar": 6.949120501107815,
"formula_full": "Li2 Mn6 P6 O24",
"formula_reduced": "LiMn3(PO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -304.30956156,
"energy_per_atom": -8.008146356842106,
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"updated_at": "2021-11-28T01:37:29.960000Z",
"spacegroup": 1
},
{
"id": "mp-1236024",
"created_at": "2022-09-04T14:46:32.857803Z",
"structure_string": "Ba2 Li1 Zn2 S2 O2\n1.0\n3.938055 0.030741 -0.656626\n-0.165018 6.165315 -0.555166\n1.225038 -0.653402 7.404286\nBa Li Zn S O\n2 1 2 2 2\ndirect\n0.582567 0.269077 0.189110 Ba\n0.582990 0.673113 0.816397 Ba\n0.579488 0.118734 0.569874 Li\n0.086036 0.767632 0.185843 Zn\n0.076253 0.190371 0.830726 Zn\n0.587472 0.795639 0.350288 S\n0.083024 0.329766 0.556587 S\n0.083384 0.473186 0.016407 O\n0.088785 0.965816 0.994028 O\n",
"nsites": 9,
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"elements": [
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"Zn",
"S",
"O"
],
"chemical_system": "Ba-Li-O-S-Zn",
"density": 4.6082572083642335,
"density_atomic": 0.049113792059925006,
"volume": 183.2479151481292,
"volume_molar": 12.261608211095227,
"formula_full": "Ba2 Li1 Zn2 S2 O2",
"formula_reduced": "Ba2LiZn2(SO)2",
"formula_anonymous": "AB2C2D2E2",
"energy": -42.4573321,
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"updated_at": "2021-11-28T01:37:31.272000Z",
"spacegroup": 6
},
{
"id": "mp-6318",
"created_at": "2022-09-04T14:46:32.882997Z",
"structure_string": "K2 Li2 S2 O8\n1.0\n4.535241 2.599231 0.000000\n-4.535241 2.599231 0.000000\n0.000000 0.050523 8.802569\nK Li S O\n2 2 2 8\ndirect\n0.038730 0.035903 0.506067 K\n0.035903 0.038730 0.006067 K\n0.365317 0.704786 0.691943 Li\n0.704786 0.365317 0.191943 Li\n0.699561 0.369086 0.802188 S\n0.369086 0.699561 0.302188 S\n0.977929 0.644366 0.756402 O\n0.644366 0.977929 0.256402 O\n0.436653 0.384119 0.749185 O\n0.384119 0.436653 0.249185 O\n0.342420 0.687710 0.471074 O\n0.687710 0.342420 0.971074 O\n0.104474 0.694945 0.236141 O\n0.694945 0.104474 0.736141 O\n",
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"elements": [
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],
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"density_atomic": 0.06745953663739337,
"volume": 207.53181385238992,
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"formula_full": "K2 Li2 S2 O8",
"formula_reduced": "KLiSO4",
"formula_anonymous": "ABCD4",
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{
"id": "mp-1218585",
"created_at": "2022-09-04T14:46:32.931644Z",
"structure_string": "Sr4 Y2 Fe2 Cu4 O15\n1.0\n0.000000 3.893943 11.329917\n3.849153 0.000000 11.329917\n3.849153 3.893943 0.000000\nSr Y Fe Cu O\n4 2 2 4 15\ndirect\n0.666632 0.153842 0.846158 Sr\n0.153842 0.666632 0.333368 Sr\n0.333368 0.846158 0.153842 Sr\n0.846158 0.333368 0.666632 Sr\n0.500000 0.000000 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.243132 0.756868 0.756868 Fe\n0.756868 0.243132 0.243132 Fe\n0.572077 0.077857 0.427923 Cu\n0.077857 0.572077 0.922143 Cu\n0.427923 0.922143 0.572077 Cu\n0.922143 0.427923 0.077857 Cu\n0.819725 0.819725 0.180275 O\n0.307044 0.307044 0.692956 O\n0.814150 0.814150 0.685850 O\n0.314150 0.314150 0.185850 O\n0.692956 0.692956 0.307044 O\n0.180275 0.180275 0.819725 O\n0.685850 0.685850 0.814150 O\n0.185850 0.185850 0.314150 O\n0.211088 0.625503 0.788912 O\n0.625503 0.211088 0.374497 O\n0.788912 0.374497 0.211088 O\n0.374497 0.788912 0.625503 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 27,
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"chemical_system": "Cu-Fe-O-Sr-Y",
"density": 5.5451164628842555,
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"volume": 339.634256665647,
"volume_molar": 7.575278890957388,
"formula_full": "Sr4 Y2 Fe2 Cu4 O15",
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"formula_anonymous": "A2B2C4D4E15",
"energy": -188.80672339,
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{
"id": "mp-1227142",
"created_at": "2022-09-04T14:46:33.171677Z",
"structure_string": "Ca2 Nd2 Fe2 O8\n1.0\n2.730507 -6.000127 0.000000\n2.730507 6.000127 0.000000\n0.000000 0.000000 5.669096\nCa Nd Fe O\n2 2 2 8\ndirect\n0.603667 0.396333 0.519605 Ca\n0.396333 0.603667 0.019605 Ca\n0.889467 0.110533 0.480992 Nd\n0.110533 0.889467 0.980992 Nd\n0.252872 0.747128 0.496970 Fe\n0.747128 0.252872 0.996970 Fe\n0.420236 0.579764 0.430936 O\n0.075027 0.924973 0.570280 O\n0.579764 0.420236 0.930936 O\n0.924973 0.075027 0.070280 O\n0.520214 0.976987 0.750609 O\n0.479786 0.023013 0.250609 O\n0.976987 0.520214 0.250609 O\n0.023013 0.479786 0.750609 O\n",
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"formula_full": "Ca2 Nd2 Fe2 O8",
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{
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"created_at": "2022-09-04T14:46:33.218381Z",
"structure_string": "Ca2 Au4\n1.0\n-2.343963 3.568741 4.152530\n2.343963 -3.568741 4.152530\n2.343963 3.568741 -4.152530\nCa Au\n2 4\ndirect\n0.710637 0.460637 0.250000 Ca\n0.289363 0.539363 0.750000 Ca\n0.299613 0.838105 0.461508 Au\n0.700387 0.161895 0.538492 Au\n0.876597 0.838105 0.038492 Au\n0.123403 0.161895 0.961508 Au\n",
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"formula_full": "Ca2 Au4",
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},
{
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"created_at": "2022-09-04T14:46:32.378167Z",
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],
"chemical_system": "F-N-Sb",
"density": 2.281932613748555,
"density_atomic": 0.04491523233683468,
"volume": 712.4531775772874,
"volume_molar": 13.407791625874065,
"formula_full": "Sb4 N8 F20",
"formula_reduced": "SbN2F5",
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"updated_at": "2021-11-28T01:37:36.376000Z",
"spacegroup": 14
},
{
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"structure_string": "K1 Sr1 Y1 W1 O6\n1.0\n-0.000000 -4.193491 -4.193491\n4.193491 -0.000000 -4.193491\n4.193491 -4.193491 0.000000\nK Sr Y W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Y\n-0.000000 0.000000 0.000000 W\n0.767242 0.232758 0.232758 O\n0.232758 0.767242 0.767242 O\n0.767242 0.232758 0.767242 O\n0.232758 0.767242 0.232758 O\n0.767242 0.767242 0.232758 O\n0.232758 0.232758 0.767242 O\n",
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"W",
"O"
],
"chemical_system": "K-O-Sr-W-Y",
"density": 5.578289333175505,
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"volume": 147.4881545389065,
"volume_molar": 8.88194427065928,
"formula_full": "K1 Sr1 Y1 W1 O6",
"formula_reduced": "KSrYWO6",
"formula_anonymous": "ABCDE6",
"energy": -81.32529014,
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"updated_at": "2021-11-28T01:37:31.850000Z",
"spacegroup": 216
}
]
}