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{
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"results": [
{
"id": "mp-1173458",
"created_at": "2022-09-04T14:44:17.408333Z",
"structure_string": "Rb5 N1 O5\n1.0\n4.423973 0.878594 0.391281\n0.902048 3.971019 -0.159640\n1.933476 -1.035799 18.678171\nRb N O\n5 1 5\ndirect\n0.166675 0.908666 0.985233 Rb\n0.248199 0.825464 0.233247 Rb\n0.593766 0.172055 0.401590 Rb\n0.840259 0.024284 0.823448 Rb\n0.114618 0.990096 0.571425 Rb\n0.438306 0.462945 0.715000 N\n0.421129 0.385013 0.649711 O\n0.812115 0.532762 0.280541 O\n0.662286 0.571050 0.721672 O\n0.865204 0.571658 0.481668 O\n0.838443 0.545007 0.934666 O\n",
"nsites": 11,
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"elements": [
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"formula_full": "Rb5 N1 O5",
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"spacegroup": 1
},
{
"id": "mp-1022117",
"created_at": "2022-09-04T14:44:17.423208Z",
"structure_string": "Mg12 Fe2 Bi2\n1.0\n5.004977 0.000000 0.000000\n0.000000 6.329439 0.000000\n0.000000 0.000000 10.929706\nMg Fe Bi\n12 2 2\ndirect\n0.000000 0.236660 0.077055 Mg\n0.000000 0.763340 0.077055 Mg\n0.000000 0.500000 0.833955 Mg\n0.500000 0.237770 0.912636 Mg\n0.500000 0.762230 0.912636 Mg\n0.500000 0.500000 0.668467 Mg\n0.000000 0.736660 0.577055 Mg\n0.000000 0.263340 0.577055 Mg\n0.000000 0.000000 0.333955 Mg\n0.500000 0.737770 0.412636 Mg\n0.500000 0.262230 0.412636 Mg\n0.500000 0.000000 0.168467 Mg\n0.000000 0.500000 0.347420 Fe\n0.000000 0.000000 0.847420 Fe\n0.500000 0.500000 0.170775 Bi\n0.500000 0.000000 0.670775 Bi\n",
"nsites": 16,
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"elements": [
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"Fe",
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],
"chemical_system": "Bi-Fe-Mg",
"density": 3.938953432443729,
"density_atomic": 0.046210875640176625,
"volume": 346.2388404968741,
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"formula_full": "Mg12 Fe2 Bi2",
"formula_reduced": "Mg6FeBi",
"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:36:39.904000Z",
"spacegroup": 38
},
{
"id": "mp-1198339",
"created_at": "2022-09-04T14:44:17.156474Z",
"structure_string": "Si2 H16 C8 Br8\n1.0\n9.242960 0.000000 0.000000\n0.000000 9.242960 0.000000\n0.000000 0.000000 7.270888\nSi H C Br\n2 16 8 8\ndirect\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.812751 0.982324 0.750950 H\n0.312751 0.517676 0.749050 H\n0.187249 0.017676 0.750950 H\n0.687249 0.482324 0.749050 H\n0.017676 0.812751 0.249050 H\n0.482324 0.312751 0.250950 H\n0.982324 0.187249 0.249050 H\n0.517676 0.687249 0.250950 H\n0.773473 0.857119 0.932158 H\n0.273473 0.642881 0.567842 H\n0.226527 0.142881 0.932158 H\n0.726527 0.357119 0.567842 H\n0.142881 0.773473 0.067842 H\n0.357119 0.273473 0.432158 H\n0.857119 0.226527 0.067842 H\n0.642881 0.726527 0.432158 H\n0.859647 0.907414 0.851464 C\n0.359647 0.592586 0.648536 C\n0.140353 0.092586 0.851464 C\n0.640353 0.407414 0.648536 C\n0.092586 0.859647 0.148536 C\n0.407414 0.359647 0.351464 C\n0.907414 0.140353 0.148536 C\n0.592586 0.640353 0.351464 C\n0.942584 0.748164 0.704930 Br\n0.442584 0.751836 0.795070 Br\n0.057416 0.251836 0.704930 Br\n0.557416 0.248164 0.795070 Br\n0.251836 0.942584 0.295070 Br\n0.248164 0.442584 0.204930 Br\n0.748164 0.057416 0.295070 Br\n0.751836 0.557416 0.204930 Br\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Si",
"H",
"C",
"Br"
],
"chemical_system": "Br-C-H-Si",
"density": 2.158958111639886,
"density_atomic": 0.05473552840344899,
"volume": 621.1687544037228,
"volume_molar": 11.002251984509085,
"formula_full": "Si2 H16 C8 Br8",
"formula_reduced": "SiH8(CBr)4",
"formula_anonymous": "AB4C4D8",
"energy": -160.47389930999998,
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"updated_at": "2021-11-28T01:36:31.902000Z",
"spacegroup": 114
},
{
"id": "mp-779622",
"created_at": "2022-09-04T14:44:17.168851Z",
"structure_string": "Be12 P12 O42\n1.0\n3.946344 9.809506 0.000000\n-3.946344 9.809506 0.000000\n0.000000 1.236528 8.780868\nBe P O\n12 12 42\ndirect\n0.853567 0.220485 0.950912 Be\n0.708781 0.574135 0.878812 Be\n0.494464 0.925996 0.770568 Be\n0.074004 0.505536 0.729432 Be\n0.425865 0.291219 0.621188 Be\n0.779515 0.146433 0.549088 Be\n0.220485 0.853567 0.450912 Be\n0.574135 0.708781 0.378812 Be\n0.925996 0.494464 0.270568 Be\n0.505536 0.074004 0.229432 Be\n0.291219 0.425865 0.121188 Be\n0.146433 0.779515 0.049088 Be\n0.937326 0.851676 0.807095 P\n0.260284 0.220642 0.972638 P\n0.479561 0.402128 0.863948 P\n0.597872 0.520439 0.636052 P\n0.779358 0.739716 0.527362 P\n0.148324 0.062674 0.692905 P\n0.851676 0.937326 0.307095 P\n0.220642 0.260284 0.472638 P\n0.402128 0.479561 0.363948 P\n0.520439 0.597872 0.136052 P\n0.739716 0.779358 0.027362 P\n0.062674 0.148324 0.192905 P\n0.037761 0.868149 0.898774 O\n0.792967 0.873450 0.929345 O\n0.678009 0.736528 0.905893 O\n0.318739 0.513923 0.986207 O\n0.667361 0.274085 0.927106 O\n0.987497 0.181172 0.808541 O\n0.337098 0.936380 0.755828 O\n0.099950 0.392205 0.884693 O\n0.691985 0.545761 0.722464 O\n0.419856 0.084278 0.865498 O\n0.443085 0.556915 0.750000 O\n0.915722 0.580144 0.634502 O\n0.454239 0.308015 0.777536 O\n0.607795 0.900050 0.615307 O\n0.063620 0.662902 0.744172 O\n0.818828 0.012503 0.691459 O\n0.725915 0.332639 0.572894 O\n0.868149 0.037761 0.398774 O\n0.873450 0.792967 0.429345 O\n0.486077 0.681261 0.513793 O\n0.736528 0.678009 0.405893 O\n0.263472 0.321991 0.594107 O\n0.513923 0.318739 0.486207 O\n0.126550 0.207033 0.570655 O\n0.131851 0.962239 0.601226 O\n0.274085 0.667361 0.427106 O\n0.181172 0.987497 0.308541 O\n0.936380 0.337098 0.255828 O\n0.392205 0.099950 0.384693 O\n0.545761 0.691985 0.222464 O\n0.084278 0.419856 0.365498 O\n0.556915 0.443085 0.250000 O\n0.580144 0.915722 0.134502 O\n0.308015 0.454239 0.277536 O\n0.900050 0.607795 0.115307 O\n0.662902 0.063620 0.244172 O\n0.012503 0.818828 0.191459 O\n0.332639 0.725915 0.072894 O\n0.681261 0.486077 0.013793 O\n0.321991 0.263472 0.094107 O\n0.207033 0.126550 0.070655 O\n0.962239 0.131851 0.101226 O\n",
"nsites": 66,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Be-O-P",
"density": 2.8133188825909268,
"density_atomic": 0.09708103871908731,
"volume": 679.8443946502974,
"volume_molar": 6.2032100598198205,
"formula_full": "Be12 P12 O42",
"formula_reduced": "Be2P2O7",
"formula_anonymous": "A2B2C7",
"energy": -499.49490467,
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"updated_at": "2021-11-28T01:36:30.078000Z",
"spacegroup": 15
},
{
"id": "mp-4564",
"created_at": "2022-09-04T14:44:17.383184Z",
"structure_string": "Ba4 Nb14 O23\n1.0\n6.304010 -10.533382 0.000000\n6.304010 10.533382 0.000000\n0.000000 0.000000 4.204909\nBa Nb O\n4 14 23\ndirect\n0.228791 0.431940 0.000000 Ba\n0.771209 0.568060 0.000000 Ba\n0.431940 0.228791 0.000000 Ba\n0.568060 0.771209 0.000000 Ba\n0.500000 0.500000 0.500000 Nb\n0.959842 0.361702 0.500000 Nb\n0.040158 0.638298 0.500000 Nb\n0.361702 0.959842 0.500000 Nb\n0.638298 0.040158 0.500000 Nb\n0.162863 0.162863 0.500000 Nb\n0.837137 0.837137 0.500000 Nb\n0.297937 0.702063 0.500000 Nb\n0.702063 0.297937 0.500000 Nb\n0.203693 0.796307 0.000000 Nb\n0.796307 0.203693 0.000000 Nb\n0.099668 0.900332 0.500000 Nb\n0.900332 0.099668 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.662027 0.662027 0.500000 O\n0.337973 0.337973 0.500000 O\n0.500000 0.500000 0.000000 O\n0.404009 0.595991 0.500000 O\n0.595991 0.404009 0.500000 O\n0.863984 0.467951 0.500000 O\n0.136016 0.532049 0.500000 O\n0.467951 0.863984 0.500000 O\n0.532049 0.136016 0.500000 O\n0.969861 0.363687 0.000000 O\n0.030139 0.636313 0.000000 O\n0.363687 0.969861 0.000000 O\n0.636313 0.030139 0.000000 O\n0.069784 0.269476 0.500000 O\n0.930216 0.730524 0.500000 O\n0.269476 0.069784 0.500000 O\n0.730524 0.930216 0.500000 O\n0.170212 0.170211 0.000000 O\n0.899592 0.100408 0.000000 O\n0.100408 0.899592 0.000000 O\n0.696098 0.303902 0.000000 O\n0.303902 0.696098 0.000000 O\n0.829789 0.829789 0.000000 O\n",
"nsites": 41,
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"elements": [
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"density": 6.595323270428229,
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"volume": 558.4333220706321,
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"formula_full": "Ba4 Nb14 O23",
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"energy": -378.1595924199999,
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{
"id": "mp-1187044",
"created_at": "2022-09-04T14:44:18.348389Z",
"structure_string": "Sn6 P2\n1.0\n3.208462 -5.557219 0.000000\n3.208462 5.557219 0.000000\n0.000000 0.000000 5.552769\nSn P\n6 2\ndirect\n0.830221 0.169779 0.750000 Sn\n0.339559 0.169779 0.750000 Sn\n0.830221 0.660441 0.750000 Sn\n0.169779 0.830221 0.250000 Sn\n0.660441 0.830221 0.250000 Sn\n0.169779 0.339559 0.250000 Sn\n0.666667 0.333333 0.250000 P\n0.333333 0.666667 0.750000 P\n",
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"volume": 198.0131416953928,
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"formula_full": "Sn6 P2",
"formula_reduced": "Sn3P",
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"spacegroup": 194
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{
"id": "mp-757620",
"created_at": "2022-09-04T14:44:18.490388Z",
"structure_string": "Li4 V4 O4 F12\n1.0\n4.507852 -0.023315 -0.000057\n-0.039273 11.840071 -0.000071\n-0.000061 -0.000030 4.795899\nLi V O F\n4 4 4 12\ndirect\n0.007894 0.056613 0.253779 Li\n0.992004 0.943399 0.746200 Li\n0.507895 0.556611 0.246220 Li\n0.492000 0.443400 0.753799 Li\n0.027247 0.681470 0.719818 V\n0.972915 0.318533 0.280194 V\n0.472949 0.818538 0.219821 V\n0.527221 0.181470 0.780167 V\n0.237880 0.802263 0.943279 O\n0.262083 0.697712 0.443302 O\n0.737860 0.302261 0.556746 O\n0.762074 0.197709 0.056684 O\n0.239260 0.195776 0.435022 F\n0.252556 0.068915 0.908871 F\n0.259934 0.932438 0.416155 F\n0.240046 0.567519 0.916238 F\n0.247461 0.431143 0.408924 F\n0.260726 0.304215 0.934990 F\n0.739263 0.695779 0.064979 F\n0.759928 0.432436 0.083844 F\n0.752551 0.568913 0.591127 F\n0.740047 0.067518 0.583758 F\n0.747479 0.931150 0.091072 F\n0.760724 0.804218 0.565011 F\n",
"nsites": 24,
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"elements": [
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"density": 3.396145204268468,
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"volume": 255.968505871117,
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"formula_full": "Li4 V4 O4 F12",
"formula_reduced": "LiVOF3",
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"energy": -157.89172340000002,
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{
"id": "mp-608595",
"created_at": "2022-09-04T14:44:18.503803Z",
"structure_string": "Na4 Br4 O12\n1.0\n7.536800 0.010062 0.018860\n0.015384 7.749270 0.000724\n0.020717 0.005765 7.387394\nNa Br O\n4 4 12\ndirect\n0.629060 0.460744 0.898716 Na\n0.369710 0.961567 0.602124 Na\n0.870374 0.539698 0.396867 Na\n0.129604 0.039150 0.102781 Na\n0.136218 0.646456 0.880861 Br\n0.366392 0.352370 0.381400 Br\n0.867194 0.147630 0.617451 Br\n0.633957 0.853749 0.119572 Br\n0.281828 0.137300 0.362443 O\n0.973335 0.330189 0.160189 O\n0.895920 0.290840 0.013582 O\n0.400372 0.205861 0.989179 O\n0.100845 0.794837 0.489083 O\n0.593862 0.700066 0.507251 O\n0.217910 0.862623 0.863313 O\n0.782997 0.363322 0.637317 O\n0.026135 0.829191 0.339378 O\n0.531138 0.675192 0.665067 O\n0.473531 0.170753 0.838097 O\n0.719622 0.638463 0.135328 O\n",
"nsites": 20,
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"density": 2.322952866715489,
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"volume": 431.4543156098146,
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"formula_full": "Na4 Br4 O12",
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"spacegroup": 4
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{
"id": "mp-28865",
"created_at": "2022-09-04T14:44:20.790348Z",
"structure_string": "Os1 S2 Cl12\n1.0\n6.533942 -5.352315 0.000000\n6.533942 5.352315 0.000000\n2.149563 0.000000 8.168174\nOs S Cl\n1 2 12\ndirect\n0.000000 0.000000 0.000000 Os\n0.208666 0.208666 0.208666 S\n0.791334 0.791334 0.791334 S\n0.835590 0.835590 0.540556 Cl\n0.874271 0.181916 0.181916 Cl\n0.181916 0.181916 0.874271 Cl\n0.181916 0.874271 0.181916 Cl\n0.818084 0.125729 0.818084 Cl\n0.125729 0.818084 0.818084 Cl\n0.818084 0.818084 0.125729 Cl\n0.459444 0.164410 0.164410 Cl\n0.164410 0.164410 0.459444 Cl\n0.164410 0.459444 0.164410 Cl\n0.835590 0.540556 0.835590 Cl\n0.540556 0.835590 0.835590 Cl\n",
"nsites": 15,
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"elements": [
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"S",
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],
"chemical_system": "Cl-Os-S",
"density": 1.9758582556827757,
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"volume": 571.3101190694152,
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"formula_full": "Os1 S2 Cl12",
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"formula_anonymous": "AB2C12",
"energy": -52.9825956,
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