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{
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{
"id": "mp-1292456",
"created_at": "2022-09-04T14:48:05.870231Z",
"structure_string": "Li6 Ti2 Mn4 O12\n1.0\n0.001820 -3.105863 5.034327\n-3.405022 -2.557805 -5.007521\n6.434253 -3.163537 -0.188490\nLi Ti Mn O\n6 2 4 12\ndirect\n0.583394 0.832870 0.332112 Li\n0.083452 0.832982 0.332364 Li\n0.256480 0.515402 0.022718 Li\n0.746291 0.511503 0.026291 Li\n0.910060 0.150856 0.643731 Li\n0.420482 0.154829 0.640149 Li\n0.835111 0.336044 0.332485 Ti\n0.331360 0.330808 0.334590 Ti\n0.499622 0.993424 0.004038 Mn\n0.163296 0.671245 0.683375 Mn\n0.003541 0.995560 0.983326 Mn\n0.666682 0.673342 0.662850 Mn\n0.850629 0.250232 0.044670 O\n0.379488 0.246524 0.043233 O\n0.316444 0.416603 0.622072 O\n0.786932 0.420416 0.623628 O\n0.550678 0.910028 0.669832 O\n0.018753 0.908007 0.665192 O\n0.616034 0.757071 0.997769 O\n0.147809 0.758899 0.002117 O\n0.195941 0.555487 0.324987 O\n0.698157 0.563368 0.327675 O\n0.970673 0.111051 0.341601 O\n0.468686 0.103445 0.339201 O\n",
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"formula_full": "Li6 Ti2 Mn4 O12",
"formula_reduced": "Li3TiMn2O6",
"formula_anonymous": "AB2C3D6",
"energy": -182.93064231,
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"spacegroup": 2
},
{
"id": "mp-1209373",
"created_at": "2022-09-04T14:48:05.870901Z",
"structure_string": "Rb3 Gd1 V2 O8\n1.0\n-3.068671 -5.315093 0.000000\n-3.068671 5.315093 0.000000\n0.000000 0.000000 -7.909223\nRb Gd V O\n3 1 2 8\ndirect\n0.666667 0.333333 0.309547 Rb\n0.333333 0.666667 0.690453 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Gd\n0.666667 0.333333 0.748186 V\n0.333333 0.666667 0.251814 V\n0.666667 0.333333 0.960912 O\n0.333333 0.666667 0.039088 O\n0.823165 0.646329 0.671508 O\n0.176835 0.353671 0.328492 O\n0.823165 0.176835 0.671508 O\n0.176835 0.823165 0.328492 O\n0.353671 0.176835 0.671508 O\n0.646329 0.823165 0.328492 O\n",
"nsites": 14,
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"elements": [
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"V",
"O"
],
"chemical_system": "Gd-O-Rb-V",
"density": 4.1418461371278115,
"density_atomic": 0.054262902759914036,
"volume": 258.00315294489377,
"volume_molar": 11.098080739699705,
"formula_full": "Rb3 Gd1 V2 O8",
"formula_reduced": "Rb3GdV2O8",
"formula_anonymous": "AB2C3D8",
"energy": -112.57758305,
"energy_per_atom": -8.041255932142857,
"energy_above_hull": null,
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"band_gap": 3.2957,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:30.198000Z",
"spacegroup": 164
},
{
"id": "mp-27515",
"created_at": "2022-09-04T14:48:05.871324Z",
"structure_string": "Tl4 Sb12 S20\n1.0\n15.953889 0.000000 0.000000\n0.000000 7.479702 0.000000\n0.000000 3.793696 8.378144\nTl Sb S\n4 12 20\ndirect\n0.736017 0.026725 0.462479 Tl\n0.236017 0.973275 0.037521 Tl\n0.263983 0.973275 0.537521 Tl\n0.763983 0.026725 0.962479 Tl\n0.869187 0.496759 0.063445 Sb\n0.369187 0.503241 0.436555 Sb\n0.130813 0.503241 0.936555 Sb\n0.630813 0.496759 0.563445 Sb\n0.503352 0.993130 0.213214 Sb\n0.003352 0.006870 0.286786 Sb\n0.496648 0.006870 0.786786 Sb\n0.996648 0.993130 0.713214 Sb\n0.596325 0.533462 0.112278 Sb\n0.096325 0.466538 0.387722 Sb\n0.403675 0.466538 0.887722 Sb\n0.903675 0.533462 0.612278 Sb\n0.728342 0.328085 0.111311 S\n0.228342 0.671915 0.388689 S\n0.271658 0.671915 0.888689 S\n0.771658 0.328085 0.611311 S\n0.873384 0.788951 0.340843 S\n0.373384 0.211049 0.159157 S\n0.126616 0.211049 0.659157 S\n0.626616 0.788951 0.840843 S\n0.556171 0.250422 0.499909 S\n0.056171 0.749578 0.000091 S\n0.443829 0.749578 0.500091 S\n0.943829 0.250422 0.999909 S\n0.940614 0.225178 0.396804 S\n0.440614 0.774822 0.103196 S\n0.059386 0.774822 0.603196 S\n0.559386 0.225178 0.896804 S\n0.841141 0.709529 0.763174 S\n0.341141 0.290471 0.736826 S\n0.158859 0.290471 0.236826 S\n0.658859 0.709529 0.263174 S\n",
"nsites": 36,
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"elements": [
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],
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"density": 4.849827660845921,
"density_atomic": 0.036008399533121134,
"volume": 999.7667340612179,
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"formula_full": "Tl4 Sb12 S20",
"formula_reduced": "TlSb3S5",
"formula_anonymous": "AB3C5",
"energy": -161.97521260999997,
"energy_per_atom": -4.4993114613888885,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:26.335000Z",
"spacegroup": 14
},
{
"id": "mp-1185223",
"created_at": "2022-09-04T14:48:05.873664Z",
"structure_string": "La1 Tb3\n1.0\n-2.566123 2.566123 5.094278\n2.566123 -2.566123 5.094278\n2.566123 2.566123 -5.094278\nLa Tb\n1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.750000 0.250000 0.500000 Tb\n0.250000 0.750000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n",
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"elements": [
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"Tb"
],
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"density": 7.61916966622567,
"density_atomic": 0.029810030497709028,
"volume": 134.18302273482777,
"volume_molar": 20.201726262785325,
"formula_full": "La1 Tb3",
"formula_reduced": "LaTb3",
"formula_anonymous": "AB3",
"energy": -18.69521602,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:24.842000Z",
"spacegroup": 139
},
{
"id": "mp-26897",
"created_at": "2022-09-04T14:48:05.882517Z",
"structure_string": "Li2 Sn2 P6 O18\n1.0\n3.311658 -5.735959 0.000000\n3.311658 5.735959 0.000000\n0.000000 0.000000 10.016167\nLi Sn P O\n2 2 6 18\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.666667 0.333333 0.000000 Sn\n0.666667 0.333333 0.500000 Sn\n0.605590 0.914647 0.750000 P\n0.605590 0.690942 0.250000 P\n0.085353 0.394410 0.250000 P\n0.309058 0.394410 0.750000 P\n0.085353 0.690942 0.750000 P\n0.309058 0.914647 0.250000 P\n0.352823 0.457329 0.250000 O\n0.542671 0.647177 0.750000 O\n0.352823 0.895494 0.750000 O\n0.542671 0.895494 0.250000 O\n0.724237 0.027099 0.620495 O\n0.724237 0.027099 0.879505 O\n0.104506 0.647177 0.250000 O\n0.972901 0.275763 0.379505 O\n0.972901 0.275763 0.120495 O\n0.724237 0.697138 0.120495 O\n0.724237 0.697138 0.379505 O\n0.104506 0.457329 0.750000 O\n0.972901 0.697138 0.879505 O\n0.972901 0.697138 0.620495 O\n0.302862 0.275763 0.620495 O\n0.302862 0.275763 0.879505 O\n0.302862 0.027099 0.379505 O\n0.302862 0.027099 0.120495 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.164347412804316,
"density_atomic": 0.07358257134394987,
"volume": 380.52489181328707,
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"formula_full": "Li2 Sn2 P6 O18",
"formula_reduced": "LiSn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -203.26975909,
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"spacegroup": 188
},
{
"id": "mp-22828",
"created_at": "2022-09-04T14:48:05.883085Z",
"structure_string": "Eu8 Ge8 O28\n1.0\n7.037958 0.000000 0.000000\n0.000000 7.037958 0.000000\n0.000000 0.000000 12.726259\nEu Ge O\n8 8 28\ndirect\n0.649905 0.117541 0.364827 Eu\n0.350095 0.882459 0.864827 Eu\n0.117541 0.649905 0.635173 Eu\n0.617541 0.850095 0.114827 Eu\n0.382459 0.149905 0.614827 Eu\n0.850095 0.617541 0.885173 Eu\n0.149905 0.382459 0.385173 Eu\n0.882459 0.350095 0.135173 Eu\n0.843522 0.095467 0.877936 Ge\n0.156478 0.904533 0.377936 Ge\n0.095467 0.843522 0.122064 Ge\n0.595467 0.656478 0.627936 Ge\n0.404533 0.343522 0.127936 Ge\n0.656478 0.595467 0.372064 Ge\n0.343522 0.404533 0.872064 Ge\n0.904533 0.156478 0.622064 Ge\n0.856667 0.304624 0.953631 O\n0.143333 0.695376 0.453631 O\n0.304624 0.856667 0.046369 O\n0.804624 0.643333 0.703631 O\n0.195376 0.356667 0.203631 O\n0.643333 0.804624 0.296369 O\n0.356667 0.195376 0.796369 O\n0.695376 0.143333 0.546369 O\n0.660687 0.939928 0.926558 O\n0.339313 0.060072 0.426558 O\n0.939928 0.660687 0.073442 O\n0.439928 0.839313 0.676558 O\n0.560072 0.160687 0.176558 O\n0.839313 0.439928 0.323442 O\n0.160687 0.560072 0.823442 O\n0.060072 0.339313 0.573442 O\n0.303073 0.303073 0.000000 O\n0.196927 0.803073 0.250000 O\n0.803073 0.196927 0.750000 O\n0.696927 0.696927 0.500000 O\n0.077406 0.975896 0.626601 O\n0.524104 0.577406 0.876601 O\n0.475896 0.422594 0.376601 O\n0.577406 0.524104 0.123399 O\n0.422594 0.475896 0.623399 O\n0.922594 0.024104 0.126601 O\n0.975896 0.077406 0.373399 O\n0.024104 0.922594 0.873399 O\n",
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"formula_full": "Eu8 Ge8 O28",
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"updated_at": "2021-11-28T01:38:25.416000Z",
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{
"id": "mp-23081",
"created_at": "2022-09-04T14:48:05.893829Z",
"structure_string": "Sr3 Fe2 Cl2 O5\n1.0\n3.947399 0.000042 -0.645469\n-0.105478 3.945988 -0.645467\n0.015568 0.015994 12.491145\nSr Fe Cl O\n3 2 2 5\ndirect\n0.655367 0.655366 0.310676 Sr\n0.344635 0.344635 0.689327 Sr\n0.500000 0.500002 0.000002 Sr\n0.921014 0.921015 0.842013 Fe\n0.078983 0.078983 0.157980 Fe\n0.202843 0.202842 0.405628 Cl\n0.797160 0.797160 0.594377 Cl\n0.910018 0.409994 0.819891 O\n0.409993 0.910018 0.819891 O\n0.089983 0.590007 0.180110 O\n0.999998 0.999998 0.999997 O\n0.590007 0.089982 0.180110 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.482620292716256,
"density_atomic": 0.061649594659918774,
"volume": 194.64848173286936,
"volume_molar": 9.768337964296899,
"formula_full": "Sr3 Fe2 Cl2 O5",
"formula_reduced": "Sr3Fe2Cl2O5",
"formula_anonymous": "A2B2C3D5",
"energy": -80.60872015999999,
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"spacegroup": 139
},
{
"id": "mp-1227654",
"created_at": "2022-09-04T14:48:05.893972Z",
"structure_string": "Ba2 Ti12 O24\n1.0\n-5.178959 -4.480101 -4.921814\n5.178959 -4.480101 4.921814\n-5.162568 4.480101 5.150451\nBa Ti O\n2 12 24\ndirect\n0.050798 0.050798 0.000000 Ba\n0.615869 0.615869 0.000000 Ba\n0.816842 0.000943 0.481659 Ti\n0.482657 0.662796 0.478787 Ti\n0.147383 0.331484 0.481659 Ti\n0.849825 0.665724 0.518341 Ti\n0.519284 0.335183 0.518341 Ti\n0.184009 0.003870 0.521213 Ti\n0.999316 0.487839 0.820489 Ti\n0.662124 0.152418 0.816813 Ti\n0.331062 0.821356 0.816813 Ti\n0.667350 0.178827 0.179511 Ti\n0.335605 0.845311 0.183187 Ti\n0.004543 0.514249 0.183187 Ti\n0.680222 0.370925 0.384481 O\n0.343361 0.039100 0.381879 O\n0.009447 0.705185 0.381879 O\n0.986444 0.295741 0.615519 O\n0.657220 0.961482 0.618121 O\n0.323306 0.627567 0.618121 O\n0.960813 0.318651 0.277543 O\n0.625559 0.983397 0.277543 O\n0.293921 0.655836 0.283091 O\n0.705854 0.348016 0.722457 O\n0.372745 0.010830 0.716909 O\n0.041108 0.683270 0.722457 O\n0.703859 0.349431 0.053183 O\n0.370419 0.015991 0.053183 O\n0.034286 0.685328 0.052948 O\n0.962808 0.317236 0.946817 O\n0.632380 0.981338 0.947052 O\n0.296248 0.650676 0.946817 O\n0.006874 0.970546 0.644878 O\n0.340999 0.304671 0.644878 O\n0.675948 0.639333 0.648615 O\n0.325668 0.361996 0.355122 O\n0.659793 0.696121 0.355122 O\n0.990718 0.027333 0.351385 O\n",
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"density": 4.387451082903013,
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"volume": 466.67576001014646,
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"formula_full": "Ba2 Ti12 O24",
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"spacegroup": 12
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{
"id": "mp-1219511",
"created_at": "2022-09-04T14:48:05.898456Z",
"structure_string": "Sb4 O16\n1.0\n-3.664909 3.695316 5.229185\n3.664909 -3.695316 5.229185\n3.664909 3.695316 -5.229185\nSb O\n4 16\ndirect\n0.000000 0.000000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.926735 0.675392 0.851364 O\n0.324028 0.075371 0.648636 O\n0.925666 0.675666 0.250000 O\n0.322383 0.072383 0.250000 O\n0.926735 0.075371 0.251343 O\n0.324028 0.675392 0.248657 O\n0.073265 0.324608 0.148636 O\n0.675972 0.924629 0.351364 O\n0.074334 0.324334 0.750000 O\n0.677617 0.927617 0.750000 O\n0.073265 0.924629 0.748657 O\n0.675972 0.324608 0.751343 O\n0.376528 0.626528 0.750000 O\n0.623472 0.373472 0.250000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
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"volume": 283.27534427204057,
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"formula_full": "Sb4 O16",
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},
{
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},
{
"id": "mp-1190436",
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"structure_string": "Bi4 Pb7 Se13\n1.0\n2.150205 7.151686 0.000000\n-2.150205 7.151686 0.000000\n0.000000 3.046317 23.743823\nBi Pb Se\n4 7 13\ndirect\n0.248471 0.248471 0.913301 Bi\n0.751529 0.751529 0.086699 Bi\n0.061476 0.061476 0.622659 Bi\n0.938524 0.938524 0.377341 Bi\n0.500000 0.500000 0.000000 Pb\n0.353463 0.353463 0.541979 Pb\n0.646537 0.646537 0.458021 Pb\n0.989194 0.989194 0.836789 Pb\n0.010806 0.010806 0.163211 Pb\n0.767348 0.767348 0.718118 Pb\n0.232652 0.232652 0.281882 Pb\n0.868351 0.868351 0.960103 Se\n0.131649 0.131649 0.039897 Se\n0.626396 0.626396 0.881850 Se\n0.373604 0.373604 0.118150 Se\n0.707776 0.707776 0.589577 Se\n0.292224 0.292224 0.410423 Se\n0.357734 0.357734 0.806750 Se\n0.642266 0.642266 0.193250 Se\n0.423337 0.423337 0.652505 Se\n0.576663 0.576663 0.347495 Se\n0.000000 0.000000 0.500000 Se\n0.123091 0.123091 0.730302 Se\n0.876909 0.876909 0.269698 Se\n",
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{
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"updated_at": "2021-11-28T01:38:23.741000Z",
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]
}