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{
"id": "mp-754230",
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"structure_string": "Li12 Si4 Ni4 O20\n1.0\n-4.344122 -2.508045 -0.062253\n0.121573 3.255498 4.756056\n-7.028718 8.708087 -4.768444\nLi Si Ni O\n12 4 4 20\ndirect\n0.999996 0.900004 0.399999 Li\n0.499995 0.400003 0.899999 Li\n0.999993 0.399996 0.399999 Li\n0.499993 0.899997 0.900000 Li\n0.495018 0.298888 0.300301 Li\n0.995015 0.798883 0.800297 Li\n0.504962 0.501114 0.499698 Li\n0.004965 0.001120 0.999702 Li\n0.496443 0.097894 0.097624 Li\n0.996450 0.597895 0.597615 Li\n0.003550 0.202110 0.202384 Li\n0.503556 0.702111 0.702376 Li\n0.500351 0.801560 0.301063 Si\n0.000361 0.301561 0.801054 Si\n0.499672 0.998436 0.498936 Si\n0.999663 0.498433 0.998945 Si\n0.999881 0.098693 0.600428 Ni\n0.000112 0.701287 0.199571 Ni\n0.499882 0.598707 0.100435 Ni\n0.500108 0.201276 0.699564 Ni\n0.779316 0.417078 0.136802 O\n0.279328 0.917089 0.636796 O\n0.720673 0.882912 0.163205 O\n0.220684 0.382923 0.663198 O\n0.297427 0.724836 0.443169 O\n0.797432 0.224841 0.943164 O\n0.702551 0.075160 0.356838 O\n0.202545 0.575155 0.856841 O\n0.266954 0.169686 0.463356 O\n0.766953 0.669674 0.963364 O\n0.733060 0.630340 0.336648 O\n0.233062 0.130351 0.836638 O\n0.275801 0.528149 0.251988 O\n0.775795 0.028126 0.751990 O\n0.224220 0.771864 0.048012 O\n0.724214 0.271842 0.548013 O\n0.268755 0.963908 0.253453 O\n0.768758 0.463886 0.753452 O\n0.231251 0.336119 0.046541 O\n0.731253 0.836096 0.546540 O\n",
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"formula_full": "Li12 Si4 Ni4 O20",
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},
{
"id": "mp-754231",
"created_at": "2022-09-04T14:41:46.109801Z",
"structure_string": "Lu4 Ti4 O12\n1.0\n5.264573 0.000000 0.000000\n0.000000 5.647997 0.000000\n0.000000 0.000000 7.620271\nLu Ti O\n4 4 12\ndirect\n0.977767 0.426628 0.750000 Lu\n0.522233 0.926628 0.750000 Lu\n0.477767 0.073372 0.250000 Lu\n0.022233 0.573372 0.250000 Lu\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.134742 0.057049 0.750000 O\n0.183373 0.308245 0.063146 O\n0.183373 0.308245 0.436854 O\n0.316627 0.808245 0.436854 O\n0.316627 0.808245 0.063146 O\n0.365258 0.557049 0.750000 O\n0.634742 0.442951 0.250000 O\n0.683373 0.191755 0.936854 O\n0.683373 0.191755 0.563146 O\n0.816627 0.691755 0.563146 O\n0.816627 0.691755 0.936854 O\n0.865258 0.942951 0.250000 O\n",
"nsites": 20,
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"elements": [
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"volume": 226.5833669216115,
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"formula_full": "Lu4 Ti4 O12",
"formula_reduced": "LuTiO3",
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"updated_at": "2021-11-28T01:35:26.192000Z",
"spacegroup": 62
},
{
"id": "mp-754232",
"created_at": "2022-09-04T14:47:35.822801Z",
"structure_string": "Li4 Co3 W1 O8\n1.0\n5.190194 -3.029158 0.000000\n5.190194 3.029158 0.000000\n3.422284 0.000000 4.939826\nLi Co W O\n4 3 1 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 W\n0.738525 0.738525 0.738525 O\n0.231306 0.231306 0.774721 O\n0.231306 0.774721 0.231306 O\n0.261475 0.261475 0.261475 O\n0.774721 0.231306 0.231306 O\n0.768694 0.768694 0.225279 O\n0.768694 0.225279 0.768694 O\n0.225279 0.768694 0.768694 O\n",
"nsites": 16,
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"formula_full": "Li4 Co3 W1 O8",
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"updated_at": "2021-11-28T01:38:10.372000Z",
"spacegroup": 166
},
{
"id": "mp-754233",
"created_at": "2022-09-04T14:41:29.188259Z",
"structure_string": "Li20 Cr4 O20\n1.0\n-0.000199 4.105516 0.000303\n-4.710099 2.052729 -0.022473\n2.016449 -0.001139 21.502362\nLi Cr O\n20 4 20\ndirect\n0.883802 0.268512 0.128549 Li\n0.383670 0.268001 0.628559 Li\n0.133622 0.768730 0.878562 Li\n0.633785 0.768083 0.378568 Li\n0.464622 0.067915 0.218924 Li\n0.964756 0.067859 0.718877 Li\n0.714661 0.568182 0.968908 Li\n0.214544 0.567309 0.468931 Li\n0.264319 0.469049 0.038150 Li\n0.764154 0.468277 0.538184 Li\n0.514342 0.968934 0.788155 Li\n0.014209 0.968845 0.288172 Li\n0.611513 0.769594 0.088070 Li\n0.111448 0.768896 0.588091 Li\n0.861548 0.269542 0.838044 Li\n0.361450 0.269226 0.338110 Li\n0.112460 0.767428 0.169024 Li\n0.612501 0.767169 0.669058 Li\n0.362484 0.267627 0.919012 Li\n0.862398 0.266852 0.419042 Li\n0.419926 0.017708 0.503571 Cr\n0.171100 0.518474 0.753593 Cr\n0.920155 0.018603 0.003542 Cr\n0.670204 0.518375 0.253574 Cr\n0.510504 0.018639 0.003594 O\n0.010231 0.017762 0.503560 O\n0.761769 0.518436 0.753580 O\n0.260874 0.518392 0.253562 O\n0.933394 0.155742 0.211939 O\n0.433944 0.155604 0.711941 O\n0.183369 0.656063 0.961967 O\n0.683158 0.655233 0.461974 O\n0.820875 0.381236 0.045138 O\n0.320558 0.380433 0.545142 O\n0.071177 0.881263 0.795145 O\n0.570864 0.880955 0.295152 O\n0.075234 0.866205 0.080621 O\n0.575064 0.865472 0.580623 O\n0.325707 0.366016 0.830667 O\n0.825190 0.365836 0.330643 O\n0.672714 0.670823 0.176470 O\n0.173180 0.670761 0.676450 O\n0.922836 0.170983 0.926502 O\n0.422642 0.170186 0.426508 O\n",
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"formula_full": "Li20 Cr4 O20",
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{
"id": "mp-754234",
"created_at": "2022-09-04T14:43:39.907418Z",
"structure_string": "V4 Si2 O8\n1.0\n0.000000 4.181361 4.181361\n4.181361 0.000000 4.181361\n4.181361 4.181361 0.000000\nV Si O\n4 2 8\ndirect\n0.625000 0.125000 0.625000 V\n0.625000 0.625000 0.125000 V\n0.125000 0.625000 0.625000 V\n0.625000 0.625000 0.625000 V\n0.250000 0.250000 0.250000 Si\n0.000000 0.000000 0.000000 Si\n0.365099 0.365099 0.365099 O\n0.904704 0.365099 0.365099 O\n0.365099 0.904704 0.365099 O\n0.365099 0.365099 0.904704 O\n0.884901 0.345296 0.884901 O\n0.884901 0.884901 0.345296 O\n0.345296 0.884901 0.884901 O\n0.884901 0.884901 0.884901 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.405771188403584,
"density_atomic": 0.09575138121280713,
"volume": 146.2119900796527,
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"formula_full": "V4 Si2 O8",
"formula_reduced": "V2SiO4",
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"energy": -122.50903857,
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{
"id": "mp-754235",
"created_at": "2022-09-04T14:43:19.837823Z",
"structure_string": "Li4 Mn4 P8 H4 O28\n1.0\n-0.152790 -3.773308 5.490336\n6.588694 -0.096576 0.059876\n-1.343152 11.273459 5.227779\nLi Mn P H O\n4 4 8 4 28\ndirect\n0.966251 0.119397 0.120622 Li\n0.466258 0.119289 0.620581 Li\n0.533587 0.880652 0.379347 Li\n0.033866 0.880688 0.879455 Li\n0.830825 0.348133 0.552245 Mn\n0.169728 0.652399 0.447861 Mn\n0.330202 0.347406 0.052054 Mn\n0.669821 0.652685 0.947845 Mn\n0.157757 0.157961 0.386438 P\n0.657797 0.157902 0.886401 P\n0.342188 0.842100 0.113557 P\n0.842125 0.842019 0.613548 P\n0.502617 0.386590 0.320013 P\n0.002649 0.386485 0.820075 P\n0.997387 0.613495 0.179975 P\n0.497345 0.613278 0.679985 P\n0.830929 0.166706 0.328030 H\n0.331022 0.166498 0.827989 H\n0.668984 0.833509 0.171975 H\n0.168936 0.833288 0.671987 H\n0.956693 0.092339 0.302326 O\n0.456743 0.092183 0.802300 O\n0.543244 0.907833 0.197655 O\n0.043191 0.907667 0.697660 O\n0.233181 0.022343 0.065698 O\n0.733168 0.022271 0.565686 O\n0.266693 0.977622 0.434293 O\n0.766777 0.977584 0.934221 O\n0.294014 0.242542 0.307653 O\n0.794031 0.242526 0.807626 O\n0.205969 0.757518 0.192365 O\n0.705957 0.757336 0.692365 O\n0.669057 0.264470 0.384417 O\n0.169061 0.264215 0.884442 O\n0.830962 0.735710 0.115586 O\n0.330896 0.735525 0.615616 O\n0.111934 0.325616 0.472996 O\n0.611940 0.325503 0.973001 O\n0.388089 0.674435 0.026978 O\n0.888067 0.674351 0.527041 O\n0.528438 0.395190 0.203086 O\n0.028661 0.395005 0.703150 O\n0.971502 0.605028 0.296935 O\n0.471461 0.604778 0.796892 O\n0.042253 0.411429 0.115683 O\n0.542304 0.411276 0.615658 O\n0.457667 0.588616 0.384346 O\n0.957769 0.588610 0.884343 O\n",
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{
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"structure_string": "Y4 Ge2 O10\n1.0\n2.602038 5.876503 0.000000\n-2.602038 5.876503 0.000000\n0.000000 2.904389 6.752464\nY Ge O\n4 2 10\ndirect\n0.377731 0.327411 0.785569 Y\n0.327411 0.377731 0.285569 Y\n0.672589 0.622269 0.714431 Y\n0.622269 0.672589 0.214431 Y\n0.000000 0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.218378 0.622641 0.974613 O\n0.622641 0.218378 0.474613 O\n0.005626 0.669360 0.626925 O\n0.330640 0.994374 0.873075 O\n0.669360 0.005626 0.126925 O\n0.994374 0.330640 0.373075 O\n0.377359 0.781622 0.525387 O\n0.843862 0.156138 0.750000 O\n0.781622 0.377359 0.025387 O\n0.156138 0.843862 0.250000 O\n",
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"formula_full": "Y4 Ge2 O10",
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{
"id": "mp-754237",
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"structure_string": "Li2 Tm2 O4\n1.0\n-2.198608 2.198608 5.119543\n2.198608 -2.198608 5.119543\n2.198608 2.198608 -5.119543\nLi Tm O\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Tm\n0.750000 0.250000 0.500000 Tm\n0.777674 0.777674 0.000000 O\n0.222326 0.222326 0.000000 O\n0.527674 0.027674 0.500000 O\n0.972326 0.472326 0.500000 O\n",
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"formula_full": "Li2 Tm2 O4",
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"spacegroup": 141
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{
"id": "mp-754238",
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"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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"created_at": "2022-09-04T14:44:19.975891Z",
"structure_string": "Sc4 Ga4 O12\n1.0\n5.064654 0.000000 0.000000\n0.000000 5.383967 0.000000\n0.000000 0.000000 7.589760\nSc Ga O\n4 4 12\ndirect\n0.024158 0.930432 0.750000 Sc\n0.475842 0.430432 0.750000 Sc\n0.524158 0.569568 0.250000 Sc\n0.975842 0.069568 0.250000 Sc\n0.000000 0.500000 0.000000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.141062 0.437508 0.250000 O\n0.185917 0.188992 0.571638 O\n0.185917 0.188992 0.928362 O\n0.314083 0.688992 0.571638 O\n0.314083 0.688992 0.928362 O\n0.358938 0.937508 0.250000 O\n0.641062 0.062492 0.750000 O\n0.685917 0.311008 0.071638 O\n0.685917 0.311008 0.428362 O\n0.814083 0.811008 0.071638 O\n0.814083 0.811008 0.428362 O\n0.858938 0.562492 0.750000 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ga-O-Sc",
"density": 5.221019665815953,
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"volume": 206.95704441515204,
"volume_molar": 6.231622263708087,
"formula_full": "Sc4 Ga4 O12",
"formula_reduced": "ScGaO3",
"formula_anonymous": "ABC3",
"energy": -157.66584347,
"energy_per_atom": -7.8832921735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -149.42184347,
"band_gap": 4.0845,
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"total_magnetization": 8.8e-06,
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"updated_at": "2021-11-28T01:36:36.004000Z",
"spacegroup": 62
},
{
"id": "mp-754240",
"created_at": "2022-09-04T14:41:23.406398Z",
"structure_string": "Ca2 Sm4 O8\n1.0\n0.000000 4.950784 4.950784\n4.950784 0.000000 4.950784\n4.950784 4.950784 0.000000\nCa Sm O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Ca\n0.750000 0.750000 0.750000 Ca\n0.125000 0.125000 0.125000 Sm\n0.625000 0.125000 0.125000 Sm\n0.125000 0.625000 0.125000 Sm\n0.125000 0.125000 0.625000 Sm\n0.363642 0.363642 0.909073 O\n0.909073 0.363642 0.363642 O\n0.363642 0.909073 0.363642 O\n0.886358 0.886358 0.886358 O\n0.363642 0.363642 0.363642 O\n0.886358 0.340927 0.886358 O\n0.340927 0.886358 0.886358 O\n0.886358 0.886358 0.340927 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ca-O-Sm",
"density": 5.539402778780739,
"density_atomic": 0.05768675422899028,
"volume": 242.6900280162469,
"volume_molar": 10.439382212587018,
"formula_full": "Ca2 Sm4 O8",
"formula_reduced": "CaSm2O4",
"formula_anonymous": "AB2C4",
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"energy_uncorrected": -107.75815316,
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"is_magnetic": false,
"total_magnetization": 2.09e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.095000Z",
"spacegroup": 227
},
{
"id": "mp-754241",
"created_at": "2022-09-04T14:39:48.087178Z",
"structure_string": "Li4 Cr3 Fe1 O8\n1.0\n4.428044 2.556533 0.005190\n1.480265 0.854631 4.874814\n2.970136 -5.144428 0.000001\nLi Cr Fe O\n4 3 1 8\ndirect\n0.000002 0.000003 0.999999 Li\n0.000003 0.000002 0.499999 Li\n0.500005 0.000001 0.249255 Li\n0.500004 0.000000 0.750741 Li\n0.499994 0.499992 0.499997 Cr\n0.999995 0.500004 0.250430 Cr\n0.999997 0.500002 0.749578 Cr\n0.500003 0.500007 0.999997 Fe\n0.239229 0.272280 0.000002 O\n0.760776 0.727724 0.000002 O\n0.241491 0.274098 0.500002 O\n0.758502 0.725887 0.500002 O\n0.256561 0.728006 0.251657 O\n0.743438 0.271995 0.251656 O\n0.256563 0.728004 0.748341 O\n0.743437 0.271996 0.748343 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.124055820240643,
"density_atomic": 0.10810076771498474,
"volume": 148.0100496805455,
"volume_molar": 5.570858456692738,
"formula_full": "Li4 Cr3 Fe1 O8",
"formula_reduced": "Li4Cr3FeO8",
"formula_anonymous": "AB3C4D8",
"energy": -121.33621005,
"energy_per_atom": -7.583513128125,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:30.213000Z",
"spacegroup": 10
}
]
}