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{
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{
"id": "mp-850438",
"created_at": "2022-09-04T14:41:30.018059Z",
"structure_string": "Li2 V2 Ge2 O10\n1.0\n6.460304 0.000000 0.000000\n0.000000 4.761758 0.000000\n0.000000 0.308679 6.565419\nLi V Ge O\n2 2 2 10\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.750000 0.386474 0.754002 V\n0.250000 0.613526 0.245998 V\n0.250000 0.497237 0.743708 Ge\n0.750000 0.502763 0.256292 Ge\n0.250000 0.679205 0.972327 O\n0.750000 0.727992 0.714362 O\n0.470279 0.276486 0.728705 O\n0.029721 0.276486 0.728705 O\n0.250000 0.752588 0.540199 O\n0.750000 0.247412 0.459801 O\n0.970279 0.723514 0.271295 O\n0.529721 0.723514 0.271295 O\n0.250000 0.272008 0.285638 O\n0.750000 0.320795 0.027673 O\n",
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"formula_full": "Li2 V2 Ge2 O10",
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{
"id": "mp-1019530",
"created_at": "2022-09-04T14:41:35.669646Z",
"structure_string": "Ba8 P8 O28\n1.0\n5.695765 0.000000 0.000000\n0.000000 9.422735 0.000000\n0.000000 0.000000 14.028231\nBa P O\n8 8 28\ndirect\n0.250000 0.360227 0.082663 Ba\n0.250000 0.860227 0.417337 Ba\n0.750000 0.639773 0.917337 Ba\n0.750000 0.139773 0.582663 Ba\n0.250000 0.341131 0.755469 Ba\n0.250000 0.841131 0.744531 Ba\n0.750000 0.658869 0.244531 Ba\n0.750000 0.158869 0.255469 Ba\n0.250000 0.718088 0.042613 P\n0.250000 0.218088 0.457387 P\n0.750000 0.281912 0.957387 P\n0.750000 0.781912 0.542613 P\n0.250000 0.952725 0.185194 P\n0.250000 0.452725 0.314806 P\n0.750000 0.047275 0.814806 P\n0.750000 0.547275 0.685194 P\n0.027397 0.643527 0.079986 O\n0.472603 0.143527 0.420014 O\n0.527397 0.356473 0.920014 O\n0.972603 0.856473 0.579986 O\n0.972603 0.356473 0.920014 O\n0.527397 0.856473 0.579986 O\n0.472603 0.643527 0.079986 O\n0.027397 0.143527 0.420014 O\n0.250000 0.727738 0.933265 O\n0.250000 0.227738 0.566735 O\n0.750000 0.272262 0.066735 O\n0.750000 0.772262 0.433265 O\n0.250000 0.881303 0.079162 O\n0.250000 0.381303 0.420838 O\n0.750000 0.118697 0.920838 O\n0.750000 0.618697 0.579162 O\n0.026627 0.904345 0.237757 O\n0.473373 0.404345 0.262243 O\n0.526627 0.095655 0.762243 O\n0.973373 0.595655 0.737757 O\n0.973373 0.095655 0.762243 O\n0.526627 0.595655 0.737757 O\n0.473373 0.904345 0.237757 O\n0.026627 0.404345 0.262243 O\n0.250000 0.112532 0.167305 O\n0.250000 0.612532 0.332695 O\n0.750000 0.887468 0.832695 O\n0.750000 0.387468 0.667305 O\n",
"nsites": 44,
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"volume": 752.8907278969878,
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"formula_full": "Ba8 P8 O28",
"formula_reduced": "Ba2P2O7",
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"energy": -339.0353543,
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"updated_at": "2021-11-28T01:35:31.248000Z",
"spacegroup": 62
},
{
"id": "mp-759749",
"created_at": "2022-09-04T14:41:25.169161Z",
"structure_string": "K4 Fe4 O8\n1.0\n-1.882098 -6.156657 -0.000380\n6.710425 -0.368626 -0.029661\n0.915208 -1.962433 6.544025\nK Fe O\n4 4 8\ndirect\n0.742208 0.656856 0.688235 K\n0.242211 0.656853 0.688233 K\n0.257790 0.343148 0.311766 K\n0.757793 0.343144 0.311765 K\n0.921885 0.866587 0.179103 Fe\n0.578115 0.133412 0.820893 Fe\n0.421885 0.866583 0.179109 Fe\n0.078112 0.133409 0.820887 Fe\n0.017161 0.165915 0.097204 O\n0.517158 0.165916 0.097206 O\n0.982844 0.834087 0.902802 O\n0.482839 0.834084 0.902794 O\n0.890497 0.242952 0.680842 O\n0.390498 0.242953 0.680842 O\n0.109504 0.757050 0.319158 O\n0.609501 0.757053 0.319160 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Fe-K-O",
"density": 3.064062479835657,
"density_atomic": 0.05814372239747626,
"volume": 275.1801800824242,
"volume_molar": 10.35733611761567,
"formula_full": "K4 Fe4 O8",
"formula_reduced": "KFeO2",
"formula_anonymous": "ABC2",
"energy": -104.90246533,
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"updated_at": "2021-11-28T01:35:19.945000Z",
"spacegroup": 12
},
{
"id": "mp-1234053",
"created_at": "2022-09-04T14:41:25.067674Z",
"structure_string": "K4 Mg1 Zn4 H16 Br12 O8\n1.0\n5.161478 0.061976 -4.560640\n0.004231 12.908353 -0.165630\n0.302901 -0.176314 14.042970\nK Mg Zn H Br O\n4 1 4 16 12 8\ndirect\n0.276667 0.820902 0.001865 K\n0.780806 0.359505 0.485431 K\n0.734011 0.170075 0.010011 K\n0.248011 0.689026 0.483240 K\n0.367938 0.166800 0.530455 Mg\n0.475817 0.921279 0.758864 Zn\n0.540345 0.435854 0.769142 Zn\n0.511589 0.064273 0.239621 Zn\n0.476160 0.577321 0.238580 Zn\n0.832747 0.266608 0.817020 H\n0.170787 0.764895 0.702194 H\n0.179746 0.733411 0.199839 H\n0.727342 0.238063 0.262952 H\n0.988459 0.343389 0.936017 H\n0.021348 0.840476 0.584852 H\n0.027377 0.660841 0.074780 H\n0.924828 0.178599 0.390350 H\n0.937085 0.167218 0.709666 H\n0.080588 0.636229 0.782506 H\n0.063073 0.854287 0.273954 H\n0.922903 0.349887 0.220585 H\n0.806608 0.093970 0.738116 H\n0.364791 0.650116 0.844368 H\n0.343992 0.859970 0.331057 H\n0.634346 0.371624 0.138122 H\n0.356255 0.433621 0.552609 Br\n0.720681 0.883894 0.974892 Br\n0.711645 0.613592 0.458754 Br\n0.279479 0.086347 0.018105 Br\n0.250500 0.391581 0.802506 Br\n0.707431 0.902016 0.684502 Br\n0.724355 0.601288 0.176453 Br\n0.231304 0.077111 0.286467 Br\n0.274904 0.090045 0.714329 Br\n0.741080 0.603383 0.852566 Br\n0.740499 0.900262 0.322445 Br\n0.269443 0.409241 0.174165 Br\n0.188531 0.810556 0.650919 O\n0.817587 0.317107 0.866712 O\n0.733545 0.194925 0.323323 O\n0.196048 0.688673 0.145155 O\n0.208611 0.689098 0.810701 O\n0.793447 0.165279 0.709832 O\n0.758091 0.314935 0.171644 O\n0.211051 0.810347 0.305847 O\n",
"nsites": 45,
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"elements": [
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"Zn",
"H",
"Br",
"O"
],
"chemical_system": "Br-H-K-Mg-O-Zn",
"density": 2.6917224053875617,
"density_atomic": 0.047204090398919506,
"volume": 953.3072159574976,
"volume_molar": 12.757667204488376,
"formula_full": "K4 Mg1 Zn4 H16 Br12 O8",
"formula_reduced": "K4MgZn4H16(Br3O2)4",
"formula_anonymous": "AB4C4D8E12F16",
"energy": -184.40916232,
"energy_per_atom": -4.097981384888889,
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"updated_at": "2021-11-28T01:35:23.574000Z",
"spacegroup": 1
},
{
"id": "mp-1112327",
"created_at": "2022-09-04T14:43:11.055501Z",
"structure_string": "Cs1 K2 Al1 Cl6\n1.0\n0.000000 5.559383 5.559383\n5.559383 0.000000 5.559383\n5.559383 5.559383 0.000000\nCs K Al Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Al\n0.789369 0.210631 0.210631 Cl\n0.210631 0.210631 0.789369 Cl\n0.210631 0.789369 0.789369 Cl\n0.210631 0.789369 0.210631 Cl\n0.789369 0.210631 0.789369 Cl\n0.789369 0.789369 0.210631 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"K",
"Al",
"Cl"
],
"chemical_system": "Al-Cl-Cs-K",
"density": 2.1783354404062045,
"density_atomic": 0.029099814476267114,
"volume": 343.6448025521153,
"volume_molar": 20.69477372411246,
"formula_full": "Cs1 K2 Al1 Cl6",
"formula_reduced": "CsK2AlCl6",
"formula_anonymous": "ABC2D6",
"energy": -38.73374797,
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"spacegroup": 225
},
{
"id": "mp-1222518",
"created_at": "2022-09-04T14:43:17.416034Z",
"structure_string": "Li4 Te4 H20 O24\n1.0\n7.614819 0.000000 0.000000\n0.000000 7.698191 0.000000\n0.000000 7.696519 7.699832\nLi Te H O\n4 4 20 24\ndirect\n0.998857 0.508604 0.989011 Li\n0.001143 0.508604 0.489011 Li\n0.502424 0.012361 0.497836 Li\n0.497576 0.012361 0.997836 Li\n0.496691 0.490524 0.998276 Te\n0.503309 0.490524 0.498276 Te\n0.993892 0.987814 0.512121 Te\n0.006108 0.987814 0.012121 Te\n0.261931 0.779311 0.936259 H\n0.255466 0.218016 0.566696 H\n0.761073 0.150518 0.285327 H\n0.756375 0.850046 0.216164 H\n0.744534 0.218016 0.066696 H\n0.738069 0.779311 0.436259 H\n0.243625 0.850046 0.716164 H\n0.238927 0.150518 0.785327 H\n0.283586 0.255792 0.240462 H\n0.280526 0.740073 0.265592 H\n0.778339 0.238903 0.501920 H\n0.785909 0.773144 0.992820 H\n0.719474 0.740073 0.765592 H\n0.716414 0.255792 0.740462 H\n0.214091 0.773144 0.492820 H\n0.221661 0.238903 0.001920 H\n0.561036 0.530171 0.203723 H\n0.060851 0.437984 0.265875 H\n0.438964 0.530171 0.703723 H\n0.939149 0.437984 0.765875 H\n0.410136 0.224237 0.237272 O\n0.408276 0.775078 0.269945 O\n0.907354 0.199482 0.538058 O\n0.911079 0.815907 0.954350 O\n0.591724 0.775078 0.769945 O\n0.589864 0.224237 0.737272 O\n0.088921 0.815907 0.454350 O\n0.092646 0.199482 0.038058 O\n0.265290 0.658626 0.925432 O\n0.265405 0.338664 0.577403 O\n0.764138 0.007627 0.416708 O\n0.766563 0.991533 0.084831 O\n0.734595 0.338664 0.077403 O\n0.734710 0.658626 0.425432 O\n0.233437 0.991533 0.584831 O\n0.235862 0.007627 0.916708 O\n0.569272 0.655255 0.072069 O\n0.574939 0.337095 0.428951 O\n0.067891 0.298850 0.273269 O\n0.076486 0.694384 0.234633 O\n0.425061 0.337095 0.928951 O\n0.430728 0.655255 0.572069 O\n0.923514 0.694384 0.734633 O\n0.932109 0.298850 0.773269 O\n",
"nsites": 52,
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"H",
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"density_atomic": 0.11520566285063749,
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"volume_molar": 5.227295786499332,
"formula_full": "Li4 Te4 H20 O24",
"formula_reduced": "LiTeH5O6",
"formula_anonymous": "ABC5D6",
"energy": -282.83102387,
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"spacegroup": 7
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{
"id": "mp-721238",
"created_at": "2022-09-04T14:43:06.631207Z",
"structure_string": "Li20 Sn2 P4 O24\n1.0\n6.836847 0.000000 0.000000\n-0.085102 7.511378 0.000000\n-0.053065 -0.017362 10.995236\nLi Sn P O\n20 2 4 24\ndirect\n0.459862 0.937300 0.904266 Li\n0.444023 0.922244 0.430183 Li\n0.048798 0.572342 0.542276 Li\n0.018712 0.452940 0.063514 Li\n0.699403 0.354701 0.195705 Li\n0.341361 0.609024 0.254249 Li\n0.045159 0.082442 0.768575 Li\n0.237278 0.218896 0.304356 Li\n0.778033 0.768974 0.348481 Li\n0.507342 0.483721 0.758842 Li\n0.691123 0.218887 0.390709 Li\n0.762504 0.807703 0.896717 Li\n0.261527 0.210023 0.979332 Li\n0.877851 0.756448 0.097775 Li\n0.267312 0.771447 0.656608 Li\n0.755525 0.170807 0.932316 Li\n0.234949 0.747011 0.996689 Li\n0.259331 0.297972 0.565518 Li\n0.757002 0.750023 0.631223 Li\n0.768746 0.317860 0.604527 Li\n0.519416 0.980820 0.161586 Sn\n0.015838 0.494412 0.802996 Sn\n0.010166 0.011871 0.503481 P\n0.511707 0.514161 0.999507 P\n0.512829 0.023930 0.685294 P\n0.998317 0.481863 0.320766 P\n0.828479 0.007625 0.418815 O\n0.201744 0.047355 0.433663 O\n0.514745 0.335069 0.927989 O\n0.501529 0.669871 0.904623 O\n0.321552 0.522337 0.078388 O\n0.696795 0.533444 0.080545 O\n0.992168 0.164679 0.600254 O\n0.017542 0.827155 0.571121 O\n0.735258 0.962859 0.042200 O\n0.299319 0.980027 0.044247 O\n0.522428 0.202514 0.614890 O\n0.517679 0.862274 0.594938 O\n0.191338 0.459669 0.396348 O\n0.820080 0.474555 0.409863 O\n0.017419 0.271866 0.900278 O\n0.998989 0.683556 0.927833 O\n0.317607 0.002821 0.756853 O\n0.684916 0.002279 0.779012 O\n0.518935 0.793485 0.287897 O\n0.511175 0.203611 0.260132 O\n0.781160 0.523443 0.697902 O\n0.230205 0.515812 0.680323 O\n0.004664 0.664627 0.253981 O\n0.983058 0.328642 0.225614 O\n",
"nsites": 50,
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"volume": 564.6509124636464,
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"formula_full": "Li20 Sn2 P4 O24",
"formula_reduced": "Li10Sn(PO6)2",
"formula_anonymous": "AB2C10D12",
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"spacegroup": 1
},
{
"id": "mp-753316",
"created_at": "2022-09-04T14:43:18.029943Z",
"structure_string": "Li2 Ag1 F5\n1.0\n3.658040 0.000000 0.000000\n0.922420 4.927742 0.000000\n0.584960 0.177608 5.930014\nLi Ag F\n2 1 5\ndirect\n0.364950 0.211564 0.433473 Li\n0.830167 0.633087 0.588969 Li\n0.925257 0.036735 0.006404 Ag\n0.002979 0.166403 0.690550 F\n0.204934 0.293562 0.120631 F\n0.364629 0.556348 0.524806 F\n0.648466 0.775334 0.894496 F\n0.788618 0.941666 0.326019 F\n",
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"formula_full": "Li2 Ag1 F5",
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{
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{
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{
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}