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{
"id": "mp-754934",
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"structure_string": "Co6 O5 F7\n1.0\n5.457963 0.000000 0.000000\n1.669253 5.299534 0.000000\n1.956827 1.365998 6.597955\nCo O F\n6 5 7\ndirect\n0.695256 0.672824 0.838605 Co\n0.682748 0.612958 0.314812 Co\n0.311318 0.366402 0.668827 Co\n0.312065 0.335797 0.168587 Co\n0.000311 0.995164 0.499714 Co\n0.002082 0.003348 0.002637 Co\n0.026597 0.661071 0.668001 O\n0.219983 0.245313 0.966039 O\n0.418107 0.430826 0.370199 O\n0.785328 0.762277 0.032753 O\n0.970401 0.338516 0.332063 O\n0.374160 0.942422 0.336677 F\n0.581879 0.575344 0.635236 F\n0.900646 0.881828 0.302622 F\n0.091530 0.112547 0.699809 F\n0.623408 0.056086 0.665709 F\n0.323016 0.706920 0.990420 F\n0.681164 0.300356 0.007291 F\n",
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{
"id": "mp-1191554",
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"structure_string": "Cs4 Rb4 C8\n1.0\n6.123622 0.000000 0.000000\n0.000000 8.441526 0.000000\n0.000000 0.000000 9.523006\nCs Rb C\n4 4 8\ndirect\n0.250000 0.487204 0.821569 Cs\n0.250000 0.987204 0.678431 Cs\n0.750000 0.512796 0.178431 Cs\n0.750000 0.012796 0.321569 Cs\n0.250000 0.853572 0.089808 Rb\n0.250000 0.353572 0.410192 Rb\n0.750000 0.146428 0.910192 Rb\n0.750000 0.646428 0.589808 Rb\n0.146249 0.227892 0.102393 C\n0.353751 0.727892 0.397607 C\n0.646249 0.772108 0.897607 C\n0.853751 0.272108 0.602393 C\n0.853751 0.772108 0.897607 C\n0.646249 0.272108 0.602393 C\n0.353751 0.227892 0.102393 C\n0.146249 0.727892 0.397607 C\n",
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"formula_full": "Cs4 Rb4 C8",
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},
{
"id": "mp-865876",
"created_at": "2022-09-04T14:48:30.015340Z",
"structure_string": "Ti2 Tc1 Os1\n1.0\n0.000000 3.101025 3.101025\n3.101025 0.000000 3.101025\n3.101025 3.101025 0.000000\nTi Tc Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Os\n",
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{
"id": "mp-13270",
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"structure_string": "Ca2 Ag4\n1.0\n-2.359306 3.673009 4.137628\n2.359306 -3.673009 4.137628\n2.359306 3.673009 -4.137628\nCa Ag\n2 4\ndirect\n0.297366 0.547366 0.750000 Ca\n0.702634 0.452634 0.250000 Ca\n0.287726 0.838441 0.449285 Ag\n0.712274 0.161559 0.550715 Ag\n0.110844 0.161559 0.949285 Ag\n0.889156 0.838441 0.050715 Ag\n",
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{
"id": "mp-1213958",
"created_at": "2022-09-04T14:48:30.016649Z",
"structure_string": "Ce8 Fe2\n1.0\n0.000000 5.113732 5.113732\n5.113732 0.000000 5.113732\n5.113732 5.113732 0.000000\nCe Fe\n8 2\ndirect\n0.385777 0.385777 0.385777 Ce\n0.385777 0.385777 0.842669 Ce\n0.385777 0.842669 0.385777 Ce\n0.864223 0.864223 0.407331 Ce\n0.864223 0.864223 0.864223 Ce\n0.842669 0.385777 0.385777 Ce\n0.864223 0.407331 0.864223 Ce\n0.407331 0.864223 0.864223 Ce\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Fe\n",
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{
"id": "mp-775304",
"created_at": "2022-09-04T14:48:30.023823Z",
"structure_string": "Na9 Li1 Fe10 Si20 O60\n1.0\n9.808619 0.000000 0.000000\n-1.644373 10.252673 0.000000\n-1.615594 -1.225061 11.066072\nNa Li Fe Si O\n9 1 10 20 60\ndirect\n0.990663 0.712687 0.981351 Na\n0.809385 0.487381 0.618742 Na\n0.790694 0.912604 0.581341 Na\n0.609500 0.687483 0.218655 Na\n0.390552 0.312631 0.781280 Na\n0.209287 0.087364 0.418637 Na\n0.409287 0.887420 0.818760 Na\n0.190571 0.512432 0.381186 Na\n0.009436 0.287342 0.018725 Na\n0.592746 0.121017 0.185506 Li\n0.870088 0.230852 0.740542 Fe\n0.929663 0.969056 0.859730 Fe\n0.729572 0.168640 0.458628 Fe\n0.670141 0.430630 0.340287 Fe\n0.529544 0.368105 0.059735 Fe\n0.470333 0.631131 0.940712 Fe\n0.329744 0.569016 0.659509 Fe\n0.270442 0.831100 0.540318 Fe\n0.070204 0.030802 0.140397 Fe\n0.129867 0.769155 0.259397 Fe\n0.924336 0.275580 0.268606 Si\n0.860815 0.518636 0.140561 Si\n0.939068 0.681150 0.459466 Si\n0.874729 0.923530 0.330837 Si\n0.738659 0.881665 0.060272 Si\n0.725358 0.476479 0.869305 Si\n0.674096 0.123182 0.932284 Si\n0.660863 0.718751 0.740424 Si\n0.539222 0.081449 0.660054 Si\n0.525360 0.676671 0.469040 Si\n0.474745 0.323584 0.530611 Si\n0.461644 0.919626 0.339167 Si\n0.339605 0.280252 0.259281 Si\n0.326067 0.877203 0.069175 Si\n0.274853 0.523517 0.130730 Si\n0.260843 0.118784 0.940358 Si\n0.125313 0.076422 0.669272 Si\n0.060673 0.318649 0.540337 Si\n0.139102 0.481290 0.859571 Si\n0.074645 0.723589 0.730664 Si\n0.948380 0.155954 0.176207 O\n0.949759 0.408475 0.195957 O\n0.971115 0.064531 0.712702 O\n0.950151 0.664959 0.181005 O\n0.852427 0.043797 0.423796 O\n0.902612 0.291215 0.575866 O\n0.896620 0.908867 0.023987 O\n0.952470 0.701711 0.609408 O\n0.849814 0.534620 0.418862 O\n0.768208 0.261172 0.309251 O\n0.828041 0.135640 0.887962 O\n0.849873 0.791186 0.404340 O\n0.650798 0.241414 0.027183 O\n0.847383 0.497889 0.990597 O\n0.702677 0.491150 0.176152 O\n0.696809 0.108642 0.623535 O\n0.752680 0.901434 0.210006 O\n0.747934 0.356117 0.776624 O\n0.649835 0.735158 0.018993 O\n0.750101 0.608715 0.795776 O\n0.629001 0.335618 0.487240 O\n0.649035 0.991983 0.006769 O\n0.750007 0.865147 0.781026 O\n0.551189 0.066553 0.376830 O\n0.647423 0.698185 0.590402 O\n0.498103 0.304126 0.223413 O\n0.552817 0.102182 0.810134 O\n0.547904 0.556122 0.376367 O\n0.550089 0.809245 0.395557 O\n0.571350 0.463877 0.912818 O\n0.429043 0.535377 0.087503 O\n0.450004 0.191258 0.604133 O\n0.452062 0.443780 0.623355 O\n0.449130 0.900591 0.189531 O\n0.502863 0.691170 0.775992 O\n0.352840 0.301824 0.409241 O\n0.449979 0.935159 0.619149 O\n0.249238 0.134537 0.219063 O\n0.349886 0.008838 0.995139 O\n0.371243 0.664512 0.512514 O\n0.251210 0.391129 0.204285 O\n0.349810 0.265302 0.980762 O\n0.252156 0.643754 0.223469 O\n0.247450 0.098234 0.790384 O\n0.303820 0.891754 0.375717 O\n0.297115 0.508776 0.823978 O\n0.152572 0.501787 0.009543 O\n0.348081 0.756256 0.976780 O\n0.150029 0.208682 0.595652 O\n0.171735 0.864496 0.112718 O\n0.228812 0.735556 0.687310 O\n0.150128 0.464932 0.580843 O\n0.046078 0.298079 0.390324 O\n0.102757 0.091255 0.975887 O\n0.097177 0.708791 0.423941 O\n0.147974 0.956158 0.576548 O\n0.049759 0.334919 0.818968 O\n0.028898 0.935432 0.287493 O\n0.049873 0.591287 0.804189 O\n0.051959 0.843829 0.823373 O\n",
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{
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"structure_string": "Hg1 Pb2\n1.0\n1.806997 3.007693 0.000000\n-1.806997 3.007693 0.000000\n0.000000 1.069543 8.500357\nHg Pb\n1 2\ndirect\n0.000000 0.000000 0.000000 Hg\n0.664657 0.664657 0.667998 Pb\n0.335343 0.335343 0.332002 Pb\n",
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{
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{
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{
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"structure_string": "Zn2 Si4 Ni2 O12\n1.0\n5.192117 0.150933 1.229805\n1.486108 6.525717 0.519079\n0.213421 -0.129715 6.706872\nZn Si Ni O\n2 4 2 12\ndirect\n0.749901 0.236847 0.763284 Zn\n0.250113 0.763272 0.236889 Zn\n0.233875 0.218393 0.388403 Si\n0.266154 0.611601 0.781600 Si\n0.733793 0.388368 0.218441 Si\n0.766068 0.781627 0.611579 Si\n0.750356 0.901107 0.098453 Ni\n0.249934 0.098702 0.901367 Ni\n0.474704 0.330505 0.384125 O\n0.025086 0.615974 0.669652 O\n0.525161 0.669581 0.615834 O\n0.974771 0.383998 0.330419 O\n0.128824 0.138087 0.622198 O\n0.371014 0.377870 0.861975 O\n0.871052 0.861965 0.377732 O\n0.628881 0.622134 0.137985 O\n0.852092 0.205921 0.040299 O\n0.647848 0.959813 0.794026 O\n0.352289 0.040203 0.205974 O\n0.148081 0.794034 0.959768 O\n",
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"id": "mp-1176250",
"created_at": "2022-09-04T14:48:30.032806Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-2.949126 0.000000 0.000000\n1.356556 9.742603 0.000000\n-0.086039 -0.681140 -10.062032\nLi Mn Co O\n9 2 5 16\ndirect\n0.129400 0.242938 0.195762 Li\n0.885069 0.762409 0.311734 Li\n0.622697 0.246919 0.441291 Li\n0.364066 0.752574 0.560988 Li\n0.123547 0.255451 0.685155 Li\n0.855664 0.745680 0.808906 Li\n0.620447 0.245784 0.931492 Li\n0.389699 0.754216 0.066366 Li\n0.488528 0.989972 0.247633 Li\n0.004850 0.997250 0.007441 Mn\n0.751287 0.496301 0.125292 Mn\n0.250100 0.495478 0.385107 Co\n0.997338 0.001602 0.488505 Co\n0.750768 0.506225 0.633402 Co\n0.505548 0.007155 0.745767 Co\n0.244956 0.501889 0.869425 Co\n0.555360 0.108451 0.082558 O\n0.298598 0.602851 0.212813 O\n0.053272 0.114227 0.361153 O\n0.802977 0.615573 0.465446 O\n0.600225 0.114467 0.592513 O\n0.304688 0.627796 0.713593 O\n0.069829 0.113875 0.847377 O\n0.800859 0.610692 0.977763 O\n0.698133 0.383347 0.277277 O\n0.401089 0.885141 0.415119 O\n0.194514 0.383910 0.527820 O\n0.944473 0.895619 0.650242 O\n0.685619 0.380749 0.773212 O\n0.458613 0.893613 0.910359 O\n0.202684 0.386773 0.044798 O\n0.945101 0.881072 0.143692 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.152735272673548,
"density_atomic": 0.1106868301449959,
"volume": 289.10395173555077,
"volume_molar": 5.4407021613241655,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -204.91174315,
"energy_per_atom": -6.4034919734375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.39374315,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2072444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:50.971000Z",
"spacegroup": 1
},
{
"id": "mp-24547",
"created_at": "2022-09-04T14:48:30.034427Z",
"structure_string": "Zn2 H4 Se4 O16\n1.0\n8.782132 0.000000 0.000000\n0.000000 5.165897 0.000000\n0.000000 4.172510 7.452841\nZn H Se O\n2 4 4 16\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.990647 0.424289 0.353397 H\n0.490647 0.575711 0.146603 H\n0.009353 0.575711 0.646603 H\n0.509353 0.424289 0.853397 H\n0.816237 0.667399 0.787766 Se\n0.316237 0.332601 0.712234 Se\n0.683763 0.667399 0.287766 Se\n0.183763 0.332601 0.212234 Se\n0.087965 0.304210 0.399801 O\n0.587965 0.695790 0.100199 O\n0.355671 0.656551 0.533446 O\n0.855671 0.343449 0.966554 O\n0.644329 0.343449 0.466554 O\n0.144329 0.656551 0.033446 O\n0.363289 0.043560 0.688930 O\n0.863289 0.956440 0.811070 O\n0.636711 0.956440 0.311070 O\n0.136711 0.043560 0.188930 O\n0.133567 0.316622 0.771062 O\n0.633567 0.683378 0.728938 O\n0.866433 0.683378 0.228938 O\n0.366433 0.316622 0.271062 O\n0.412035 0.304210 0.899801 O\n0.912035 0.695790 0.600199 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Zn",
"H",
"Se",
"O"
],
"chemical_system": "H-O-Se-Zn",
"density": 3.4705989965746022,
"density_atomic": 0.07689636112592345,
"volume": 338.11742999676,
"volume_molar": 7.831502910961288,
"formula_full": "Zn2 H4 Se4 O16",
"formula_reduced": "ZnH2(SeO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -141.20784275,
"energy_per_atom": -5.431070875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.21584275,
"band_gap": 2.7465,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020629,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:51.721000Z",
"spacegroup": 14
}
]
}