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{
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{
"id": "mp-754238",
"created_at": "2022-09-04T14:48:00.760348Z",
"structure_string": "Li2 Cu1 Bi1 O4\n1.0\n-2.175291 2.175291 4.671839\n2.175291 -2.175291 4.671839\n2.175291 2.175291 -4.671839\nLi Cu Bi O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.750000 0.250000 0.500000 Cu\n0.000000 0.000000 0.000000 Bi\n0.997937 0.497937 0.500000 O\n0.238312 0.238312 0.000000 O\n0.761688 0.761688 0.000000 O\n0.502063 0.002063 0.500000 O\n",
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{
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"Cl"
],
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"volume": 324.5347106794584,
"volume_molar": 19.543937092175735,
"formula_full": "K2 Nd1 Ag1 Cl6",
"formula_reduced": "K2NdAgCl6",
"formula_anonymous": "ABC2D6",
"energy": -42.06372786,
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"spacegroup": 225
},
{
"id": "mp-1227707",
"created_at": "2022-09-04T14:48:00.587111Z",
"structure_string": "Ca4 Co3 Si8 Ni1 O24\n1.0\n5.304962 0.000000 0.000000\n-1.351917 6.576362 0.000000\n-2.601155 -0.682325 13.113172\nCa Co Si Ni O\n4 3 8 1 24\ndirect\n0.101734 0.703129 0.851440 Ca\n0.600814 0.703056 0.351442 Ca\n0.398762 0.297187 0.648620 Ca\n0.899296 0.296224 0.148217 Ca\n0.297264 0.093540 0.046916 Co\n0.703447 0.907231 0.953602 Co\n0.203467 0.907344 0.453636 Co\n0.868362 0.620163 0.597158 Si\n0.368163 0.620732 0.097001 Si\n0.038719 0.194073 0.809922 Si\n0.539423 0.194573 0.310660 Si\n0.631598 0.379422 0.902709 Si\n0.130733 0.378823 0.402811 Si\n0.461484 0.805716 0.689454 Si\n0.960501 0.805214 0.189645 Si\n0.796465 0.091830 0.546203 Ni\n0.867085 0.795611 0.514768 O\n0.367293 0.794598 0.014185 O\n0.044395 0.028645 0.897055 O\n0.545824 0.029257 0.398054 O\n0.632695 0.205727 0.985957 O\n0.128856 0.204638 0.486116 O\n0.459967 0.972575 0.602534 O\n0.955696 0.972124 0.102856 O\n0.737490 0.389457 0.557209 O\n0.236641 0.390474 0.057234 O\n0.014693 0.114771 0.694363 O\n0.514964 0.114055 0.195170 O\n0.762482 0.610031 0.942698 O\n0.262262 0.609266 0.442715 O\n0.484929 0.885586 0.804901 O\n0.984881 0.885496 0.304969 O\n0.172602 0.632629 0.665568 O\n0.671965 0.632004 0.165786 O\n0.809676 0.331532 0.815954 O\n0.309386 0.330961 0.316259 O\n0.327800 0.367515 0.834110 O\n0.827722 0.368084 0.334000 O\n0.690191 0.667972 0.684058 O\n0.190273 0.668733 0.184044 O\n",
"nsites": 40,
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"elements": [
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"Si",
"Ni",
"O"
],
"chemical_system": "Ca-Co-Ni-O-Si",
"density": 3.6459633943316567,
"density_atomic": 0.0874347847200547,
"volume": 457.483827838891,
"volume_molar": 6.88758001667352,
"formula_full": "Ca4 Co3 Si8 Ni1 O24",
"formula_reduced": "Ca4Co3Si8NiO24",
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"energy": -315.31036843,
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{
"id": "mp-1184332",
"created_at": "2022-09-04T14:48:00.612446Z",
"structure_string": "Eu3 Ti1\n1.0\n5.167305 0.000000 0.000000\n0.000000 5.167305 0.000000\n0.000000 0.000000 5.167305\nEu Ti\n3 1\ndirect\n0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.000000 0.000000 0.000000 Ti\n",
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"chemical_system": "Eu-Ti",
"density": 6.06288912418245,
"density_atomic": 0.028991300785270305,
"volume": 137.97242247344388,
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"formula_full": "Eu3 Ti1",
"formula_reduced": "Eu3Ti",
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"updated_at": "2021-11-28T01:38:28.228000Z",
"spacegroup": 221
},
{
"id": "mp-1008490",
"created_at": "2022-09-04T14:48:00.694678Z",
"structure_string": "Bi1 I3\n1.0\n0.000000 4.066130 4.066130\n4.066130 0.000000 4.066130\n4.066130 4.066130 0.000000\nBi I\n1 3\ndirect\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 I\n0.750000 0.750000 0.750000 I\n0.250000 0.250000 0.250000 I\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Bi-I",
"density": 7.282858837979884,
"density_atomic": 0.02974994841657329,
"volume": 134.4540146419768,
"volume_molar": 20.242525048027137,
"formula_full": "Bi1 I3",
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"energy": -9.12994169,
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"band_gap": 0.0,
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"total_magnetization": 8.27e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.949000Z",
"spacegroup": 225
},
{
"id": "mp-3292",
"created_at": "2022-09-04T14:48:00.807399Z",
"structure_string": "Tb1 Co2 Si2\n1.0\n-1.943686 1.943686 4.892125\n1.943686 -1.943686 4.892125\n1.943686 1.943686 -4.892125\nTb Co Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.628711 0.628711 0.000000 Si\n0.371289 0.371289 0.000000 Si\n",
"nsites": 5,
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"elements": [
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"Co",
"Si"
],
"chemical_system": "Co-Si-Tb",
"density": 7.478852784289313,
"density_atomic": 0.06763324960305254,
"volume": 73.92813489438383,
"volume_molar": 8.904112689164945,
"formula_full": "Tb1 Co2 Si2",
"formula_reduced": "Tb(CoSi)2",
"formula_anonymous": "AB2C2",
"energy": -33.69125362,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:27.626000Z",
"spacegroup": 139
},
{
"id": "mp-532526",
"created_at": "2022-09-04T14:48:00.909243Z",
"structure_string": "Li24 Pd12 O36\n1.0\n5.195637 0.000000 0.000000\n0.942961 5.114518 0.000000\n1.518579 1.760926 25.829549\nLi Pd O\n24 12 36\ndirect\n0.515633 0.132898 0.940378 Li\n0.501877 0.329259 0.838576 Li\n0.999806 0.663138 0.668441 Li\n0.731925 0.774843 0.867206 Li\n0.738269 0.547002 0.971753 Li\n0.279644 0.691518 0.914423 Li\n0.499239 0.997640 0.501457 Li\n0.241952 0.101040 0.698914 Li\n0.256552 0.882581 0.811667 Li\n0.746555 0.006634 0.753883 Li\n0.497479 0.448192 0.274178 Li\n0.740269 0.429935 0.531699 Li\n0.747226 0.208912 0.643547 Li\n0.249873 0.336126 0.588268 Li\n0.979336 0.772977 0.110702 Li\n0.272370 0.783139 0.355189 Li\n0.256266 0.549450 0.477293 Li\n0.729214 0.662195 0.420311 Li\n0.743089 0.105727 0.185842 Li\n0.744580 0.903211 0.296982 Li\n0.259131 0.019555 0.242660 Li\n0.742624 0.303985 0.081743 Li\n0.262712 0.207437 0.135784 Li\n0.499663 0.903170 0.055710 Li\n0.502036 0.558721 0.722050 Pd\n0.004314 0.449888 0.778009 Pd\n0.000089 0.886992 0.555671 Pd\n0.501218 0.777970 0.611072 Pd\n0.500239 0.222057 0.388640 Pd\n0.000212 0.106881 0.445361 Pd\n0.999358 0.337687 0.331931 Pd\n0.995145 0.557373 0.221113 Pd\n0.492661 0.666763 0.163981 Pd\n0.005752 0.231744 0.889040 Pd\n0.998019 0.002848 0.000833 Pd\n0.257185 0.448559 0.029184 Pd\n0.112392 0.321389 0.962990 O\n0.644373 0.449179 0.902687 O\n0.113187 0.548601 0.846353 O\n0.636856 0.663519 0.787451 O\n0.135250 0.760971 0.737876 O\n0.611383 0.876557 0.679180 O\n0.133381 0.991536 0.621503 O\n0.634746 0.090853 0.571243 O\n0.110158 0.204263 0.513058 O\n0.631893 0.321712 0.456199 O\n0.896503 0.913624 0.930377 O\n0.354187 0.769809 0.990727 O\n0.632938 0.535038 0.349270 O\n0.124689 0.423604 0.402810 O\n0.105491 0.652620 0.292060 O\n0.367733 0.014064 0.875915 O\n0.373906 0.251133 0.761626 O\n0.895794 0.139053 0.820746 O\n0.623489 0.771837 0.231676 O\n0.124507 0.863369 0.180833 O\n0.612442 0.972592 0.125700 O\n0.869239 0.340070 0.710845 O\n0.869907 0.579183 0.594959 O\n0.388959 0.464655 0.652098 O\n0.119070 0.127590 0.066346 O\n0.616418 0.204890 0.012320 O\n0.367621 0.670491 0.543906 O\n0.366424 0.908227 0.428124 O\n0.890379 0.792335 0.485424 O\n0.875901 0.019501 0.375170 O\n0.888217 0.240094 0.264636 O\n0.368882 0.123997 0.321384 O\n0.357514 0.351409 0.206986 O\n0.392633 0.506376 0.099403 O\n0.860767 0.452420 0.155889 O\n0.901258 0.675394 0.038739 O\n",
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"formula_full": "Li24 Pd12 O36",
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{
"id": "mp-1209160",
"created_at": "2022-09-04T14:48:00.925463Z",
"structure_string": "Rb2 Sc2 F8\n1.0\n4.134094 0.000000 0.000000\n-2.067046 6.680664 0.000000\n0.000000 0.000000 8.077203\nRb Sc F\n2 2 8\ndirect\n0.271414 0.542828 0.250000 Rb\n0.728586 0.457172 0.750000 Rb\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.500000 0.000000 0.000000 F\n0.500000 0.000000 0.500000 F\n0.146349 0.292698 0.546021 F\n0.853651 0.707302 0.453979 F\n0.853651 0.707302 0.046021 F\n0.146349 0.292698 0.953979 F\n0.032429 0.064857 0.250000 F\n0.967571 0.935143 0.750000 F\n",
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"density": 3.073012051515831,
"density_atomic": 0.053792319484028184,
"volume": 223.08017417919663,
"volume_molar": 11.195168413936996,
"formula_full": "Rb2 Sc2 F8",
"formula_reduced": "RbScF4",
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{
"id": "mp-1184056",
"created_at": "2022-09-04T14:48:00.938125Z",
"structure_string": "Eu2 In1 Hg1\n1.0\n0.000000 3.974237 3.974237\n3.974237 0.000000 3.974237\n3.974237 3.974237 0.000000\nEu In Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n",
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"volume": 125.54264737259227,
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"formula_full": "Eu2 In1 Hg1",
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{
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"created_at": "2022-09-04T14:48:00.949121Z",
"structure_string": "Li1 Sb1 Te2 W1 O12\n1.0\n5.149446 0.000000 0.000000\n-0.008202 5.342189 0.000000\n-0.023958 -0.391112 7.426135\nLi Sb Te W O\n1 1 2 1 12\ndirect\n0.998942 0.474329 0.762206 Li\n0.498569 0.506808 0.492215 Sb\n0.502434 0.508608 0.000377 Te\n0.000138 0.002845 0.495231 Te\n0.002562 0.009796 0.001210 W\n0.308202 0.186471 0.433379 O\n0.104479 0.010110 0.750217 O\n0.305074 0.814046 0.052000 O\n0.174503 0.690992 0.437709 O\n0.808536 0.697784 0.934021 O\n0.373863 0.508340 0.754379 O\n0.630342 0.507488 0.240208 O\n0.192896 0.317420 0.049908 O\n0.818632 0.315341 0.559253 O\n0.700956 0.207467 0.938100 O\n0.884917 0.008390 0.243937 O\n0.694956 0.819365 0.562847 O\n",
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{
"id": "mp-1235208",
"created_at": "2022-09-04T14:48:01.154070Z",
"structure_string": "Li1 La2 Co2 Sb2 Pb2 O12\n1.0\n5.776597 -0.093762 -0.012908\n-0.096979 6.086672 0.131928\n-0.018166 0.190477 8.130947\nLi La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.023892 0.380629 0.456785 Li\n0.497734 0.427973 0.756643 La\n0.012863 0.027864 0.234153 La\n0.973196 0.702853 0.589746 Co\n0.507248 0.964030 0.993745 Co\n0.993085 0.499601 0.997434 Sb\n0.505789 0.977966 0.489406 Sb\n0.503119 0.520863 0.253530 Pb\n0.010721 0.035375 0.777977 Pb\n0.597137 0.950737 0.243889 O\n0.085178 0.486763 0.754133 O\n0.450900 0.025210 0.736156 O\n0.926294 0.444301 0.233456 O\n0.216619 0.799274 0.433816 O\n0.716047 0.681749 0.941671 O\n0.810164 0.136655 0.506746 O\n0.250630 0.276517 0.024716 O\n0.320303 0.245382 0.446829 O\n0.764350 0.232416 0.956054 O\n0.644340 0.679628 0.540260 O\n0.190391 0.775046 0.032855 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"Li",
"La",
"Co",
"Sb",
"Pb",
"O"
],
"chemical_system": "Co-La-Li-O-Pb-Sb",
"density": 7.280797492711847,
"density_atomic": 0.07351240320770944,
"volume": 285.66607924195404,
"volume_molar": 8.192006378820768,
"formula_full": "Li1 La2 Co2 Sb2 Pb2 O12",
"formula_reduced": "LiLa2Co2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -144.42417423,
"energy_per_atom": -6.87734163,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.90417423,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0174231,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.396000Z",
"spacegroup": 1
},
{
"id": "mp-1199824",
"created_at": "2022-09-04T14:48:00.613410Z",
"structure_string": "Ga6 P12 O62\n1.0\n-8.705531 0.000000 0.000000\n-4.352766 -7.547885 0.000000\n-0.030735 0.000000 17.288052\nGa P O\n6 12 62\ndirect\n0.997040 0.002287 0.062109 Ga\n0.999327 0.997713 0.562109 Ga\n0.666742 0.666379 0.929171 Ga\n0.333121 0.333621 0.429171 Ga\n0.667149 0.666851 0.202686 Ga\n0.334000 0.333149 0.702686 Ga\n0.541250 0.431923 0.829392 P\n0.432754 0.026938 0.829516 P\n0.027435 0.540346 0.829603 P\n0.973173 0.568077 0.329392 P\n0.459692 0.973062 0.329516 P\n0.567782 0.459654 0.329603 P\n0.678388 0.394980 0.065452 P\n0.392695 0.926428 0.065302 P\n0.926528 0.680842 0.064917 P\n0.073368 0.605020 0.565452 P\n0.319123 0.073572 0.565302 P\n0.607370 0.319158 0.564917 P\n0.399683 0.478189 0.767093 O\n0.478935 0.122551 0.767265 O\n0.123083 0.399129 0.767192 O\n0.877872 0.521811 0.267093 O\n0.601486 0.877449 0.267265 O\n0.522211 0.600871 0.267192 O\n0.733867 0.302356 0.800961 O\n0.303223 0.964141 0.801234 O\n0.963697 0.733368 0.801465 O\n0.036224 0.697644 0.300961 O\n0.267364 0.035859 0.301234 O\n0.697065 0.266632 0.301465 O\n0.517224 0.331801 0.898978 O\n0.331350 0.151088 0.899024 O\n0.151285 0.517081 0.899034 O\n0.849025 0.668199 0.398978 O\n0.482438 0.848912 0.399024 O\n0.668366 0.482919 0.399034 O\n0.523371 0.604963 0.860842 O\n0.605768 0.871545 0.860950 O\n0.871716 0.522794 0.860824 O\n0.128333 0.395037 0.360842 O\n0.477314 0.128455 0.360950 O\n0.394511 0.477206 0.360824 O\n0.735034 0.451367 0.991927 O\n0.451592 0.813124 0.991957 O\n0.812739 0.735431 0.991655 O\n0.186400 0.548633 0.491927 O\n0.264716 0.186876 0.491957 O\n0.548170 0.264569 0.491655 O\n0.775415 0.186093 0.066522 O\n0.183874 0.036123 0.066329 O\n0.036967 0.779476 0.065170 O\n0.961509 0.813907 0.566522 O\n0.219996 0.963877 0.566329 O\n0.816443 0.220524 0.565170 O\n0.730982 0.454638 0.139427 O\n0.453821 0.815860 0.139692 O\n0.815711 0.731543 0.139319 O\n0.185621 0.545362 0.639427 O\n0.269681 0.184140 0.639692 O\n0.547254 0.268457 0.639319 O\n0.475688 0.466666 0.066139 O\n0.462942 0.059136 0.065721 O\n0.058478 0.477778 0.065494 O\n0.942353 0.533335 0.566139 O\n0.522078 0.940864 0.565721 O\n0.536256 0.522222 0.565494 O\n0.094852 0.899666 0.900431 O\n0.904461 0.998635 0.914277 O\n0.008223 0.089473 0.914559 O\n0.994518 0.100334 0.400431 O\n0.903096 0.001365 0.414277 O\n0.097696 0.910527 0.414559 O\n0.767119 0.093515 0.201033 O\n0.092131 0.144014 0.200156 O\n0.141347 0.763195 0.200713 O\n0.860634 0.906485 0.701033 O\n0.236145 0.855986 0.700156 O\n0.904543 0.236805 0.700713 O\n0.331958 0.335153 0.108367 O\n0.667111 0.664847 0.608367 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Ga",
"P",
"O"
],
"chemical_system": "Ga-O-P",
"density": 2.6048742966147422,
"density_atomic": 0.07042443733996606,
"volume": 1135.9693172102886,
"volume_molar": 8.55120890910181,
"formula_full": "Ga6 P12 O62",
"formula_reduced": "Ga3P6O31",
"formula_anonymous": "A3B6C31",
"energy": -459.75297704,
"energy_per_atom": -5.746912213,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -459.75297704,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.3589182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.770000Z",
"spacegroup": 9
}
]
}