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{
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"results": [
{
"id": "mp-764847",
"created_at": "2022-09-04T14:47:21.208668Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.312372 0.000000 0.000000\n0.073826 9.036071 0.000000\n0.195618 0.096214 10.134027\nLi Fe B O\n3 8 8 24\ndirect\n0.350458 0.993423 0.093201 Li\n0.151607 0.486343 0.845178 Li\n0.656325 0.009328 0.353838 Li\n0.851131 0.832089 0.118786 Fe\n0.160126 0.828822 0.372738 Fe\n0.658774 0.669946 0.876352 Fe\n0.349490 0.668011 0.622118 Fe\n0.664745 0.338475 0.360476 Fe\n0.838357 0.171420 0.627448 Fe\n0.328372 0.344518 0.121454 Fe\n0.164163 0.151179 0.869983 Fe\n0.833799 0.835492 0.620401 B\n0.673036 0.670874 0.376367 B\n0.172776 0.822003 0.875417 B\n0.333742 0.672843 0.121020 B\n0.655702 0.338732 0.865293 B\n0.340819 0.329025 0.618519 B\n0.835777 0.163706 0.129821 B\n0.169509 0.165785 0.370955 B\n0.736289 0.972861 0.610659 O\n0.922870 0.808450 0.910342 O\n0.300591 0.947954 0.895335 O\n0.800504 0.800491 0.339780 O\n0.694789 0.716739 0.671433 O\n0.224602 0.803549 0.178053 O\n0.079033 0.804746 0.572846 O\n0.573013 0.691285 0.065766 O\n0.772551 0.535583 0.366040 O\n0.426750 0.692099 0.428270 O\n0.293775 0.692553 0.824555 O\n0.781332 0.472200 0.866449 O\n0.202647 0.548106 0.116022 O\n0.711438 0.294602 0.168284 O\n0.581914 0.307745 0.563544 O\n0.256155 0.469229 0.646386 O\n0.405372 0.328958 0.904440 O\n0.912627 0.177107 0.407809 O\n0.789345 0.214493 0.819737 O\n0.305833 0.289506 0.338233 O\n0.194586 0.207849 0.650597 O\n0.704397 0.033487 0.142827 O\n0.085174 0.165726 0.085741 O\n0.281109 0.027047 0.366079 O\n",
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"volume": 486.46339984076053,
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"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.28489882,
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"band_gap": 1.3453,
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"updated_at": "2021-11-28T01:38:05.262000Z",
"spacegroup": 1
},
{
"id": "mp-1093667",
"created_at": "2022-09-04T14:47:20.716269Z",
"structure_string": "La1 Y1 Tl2\n1.0\n-6.082528 6.511466 9.233657\n6.082528 -6.511466 9.233657\n6.082528 6.511466 -9.233657\nLa Y Tl\n1 1 2\ndirect\n0.000000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Y\n0.000000 0.249617 0.249617 Tl\n0.000000 0.750383 0.750383 Tl\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "La-Tl-Y",
"density": 0.7226101292786118,
"density_atomic": 0.0027344083279680445,
"volume": 1462.839313019656,
"volume_molar": 220.2356063066517,
"formula_full": "La1 Y1 Tl2",
"formula_reduced": "LaYTl2",
"formula_anonymous": "ABC2",
"energy": -8.71257884,
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"energy_uncorrected": -8.71257884,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:08.296000Z",
"spacegroup": 71
},
{
"id": "mp-1516799",
"created_at": "2022-09-04T14:47:21.213581Z",
"structure_string": "Ca1 Nd1 Ti4 O12\n1.0\n0.000000 -3.847857 -3.875220\n0.000000 -3.847857 3.875220\n-7.762372 0.000000 0.000000\nCa Nd Ti O\n1 1 4 12\ndirect\n0.483221 0.516779 -0.000000 Ca\n0.021540 0.978460 0.500000 Nd\n0.507421 0.007457 0.246203 Ti\n0.507421 0.007457 0.753797 Ti\n0.992543 0.492579 0.753797 Ti\n0.992543 0.492579 0.246203 Ti\n0.274934 0.277408 0.243458 O\n0.722592 0.725066 0.243458 O\n0.722592 0.725066 0.756542 O\n0.274934 0.277408 0.756542 O\n0.226874 0.773126 0.234901 O\n0.787472 0.212528 0.289977 O\n0.787472 0.212528 0.710023 O\n0.226874 0.773126 0.765099 O\n0.526020 0.038146 -0.000000 O\n0.462875 0.986483 0.500000 O\n0.961854 0.473980 -0.000000 O\n0.013517 0.537125 0.500000 O\n",
"nsites": 18,
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"elements": [
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"O"
],
"chemical_system": "Ca-Nd-O-Ti",
"density": 4.072771695021713,
"density_atomic": 0.07775579588220116,
"volume": 231.49399727410318,
"volume_molar": 7.744941314887253,
"formula_full": "Ca1 Nd1 Ti4 O12",
"formula_reduced": "CaNdTi4O12",
"formula_anonymous": "ABC4D12",
"energy": -154.26980803,
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"updated_at": "2021-11-28T01:38:01.052000Z",
"spacegroup": 38
},
{
"id": "mp-627398",
"created_at": "2022-09-04T14:47:21.220635Z",
"structure_string": "Be6 Fe8 Si6 S2 O24\n1.0\n5.895891 -5.850736 0.000000\n5.895891 5.850736 0.000000\n0.089965 0.000000 8.305693\nBe Fe Si S O\n6 8 6 2 24\ndirect\n0.751323 0.500387 0.002178 Be\n0.500387 0.002178 0.751323 Be\n0.502178 0.000387 0.251323 Be\n0.000387 0.251323 0.502178 Be\n0.002178 0.751323 0.500387 Be\n0.251323 0.502178 0.000387 Be\n0.670082 0.667317 0.330402 Fe\n0.331086 0.331086 0.331086 Fe\n0.170082 0.830402 0.167317 Fe\n0.831086 0.831086 0.831086 Fe\n0.167317 0.170082 0.830402 Fe\n0.330402 0.670082 0.667317 Fe\n0.830402 0.167317 0.170082 Fe\n0.667317 0.330402 0.670082 Fe\n0.252902 0.997145 0.503447 Si\n0.497145 0.752902 0.003447 Si\n0.503447 0.252902 0.997145 Si\n0.752902 0.003447 0.497145 Si\n0.997145 0.503447 0.252902 Si\n0.003447 0.497145 0.752902 Si\n0.000212 0.000212 0.000212 S\n0.500212 0.500212 0.500212 S\n0.145392 0.414632 0.861963 O\n0.140306 0.587628 0.141479 O\n0.588651 0.864379 0.864656 O\n0.414632 0.861963 0.145392 O\n0.147093 0.856473 0.415802 O\n0.861963 0.145392 0.414632 O\n0.645392 0.361963 0.914632 O\n0.856473 0.415802 0.147093 O\n0.864656 0.588651 0.864379 O\n0.415802 0.147093 0.856473 O\n0.587628 0.141479 0.140306 O\n0.141479 0.140306 0.587628 O\n0.864379 0.864656 0.588651 O\n0.088651 0.364656 0.364379 O\n0.647093 0.915802 0.356473 O\n0.364379 0.088651 0.364656 O\n0.087628 0.640306 0.641479 O\n0.361963 0.914632 0.645392 O\n0.914632 0.645392 0.361963 O\n0.915802 0.356473 0.647093 O\n0.641479 0.087628 0.640306 O\n0.640306 0.641479 0.087628 O\n0.364656 0.364379 0.088651 O\n0.356473 0.647093 0.915802 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Be",
"Fe",
"Si",
"S",
"O"
],
"chemical_system": "Be-Fe-O-S-Si",
"density": 3.2382913760177976,
"density_atomic": 0.08027716253655498,
"volume": 573.0147721533314,
"volume_molar": 7.50168612057976,
"formula_full": "Be6 Fe8 Si6 S2 O24",
"formula_reduced": "Be3Fe4Si3SO12",
"formula_anonymous": "AB3C3D4E12",
"energy": -365.44822156,
"energy_per_atom": -7.944526555652174,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:59.388000Z",
"spacegroup": 161
},
{
"id": "mp-1301792",
"created_at": "2022-09-04T14:47:21.238827Z",
"structure_string": "Li8 Cr4 O12\n1.0\n0.001788 1.532579 -2.487546\n9.331731 2.929458 0.060672\n2.381560 -5.334988 -4.946917\nLi Cr O\n8 4 12\ndirect\n0.333018 0.000133 0.333338 Li\n0.334856 0.499790 0.833425 Li\n0.324944 0.250087 0.083487 Li\n0.334680 0.749924 0.583272 Li\n0.992822 0.758068 0.255800 Li\n0.990717 0.257810 0.756367 Li\n0.666338 0.242208 0.410665 Li\n0.673988 0.742261 0.909983 Li\n0.006000 0.502830 0.514294 Cr\n0.686950 0.497200 0.152422 Cr\n0.000922 0.003066 0.013714 Cr\n0.664984 0.996894 0.652840 Cr\n0.487922 0.886222 0.107222 O\n0.493864 0.385987 0.607816 O\n0.146126 0.614039 0.058964 O\n0.176961 0.113720 0.559451 O\n0.176920 0.393064 0.287017 O\n0.148710 0.892304 0.786927 O\n0.521589 0.606983 0.379724 O\n0.517531 0.107631 0.879664 O\n0.827794 0.882915 0.473227 O\n0.813829 0.382483 0.973677 O\n0.838118 0.117070 0.193381 O\n0.840418 0.617310 0.693322 O\n",
"nsites": 24,
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"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 3.5654702137842,
"density_atomic": 0.1131320398208368,
"volume": 212.14149446971828,
"volume_molar": 5.323108086389189,
"formula_full": "Li8 Cr4 O12",
"formula_reduced": "Li2CrO3",
"formula_anonymous": "AB2C3",
"energy": -166.35456686,
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"updated_at": "2021-11-28T01:38:05.313000Z",
"spacegroup": 5
},
{
"id": "mp-755372",
"created_at": "2022-09-04T14:47:21.576747Z",
"structure_string": "Li4 Mn2 O4\n1.0\n-2.172298 4.205778 -0.268789\n-0.510393 0.988080 4.608865\n3.386685 4.413019 -0.134438\nLi Mn O\n4 2 4\ndirect\n0.973661 0.249999 0.552691 Li\n0.473656 0.749999 0.552699 Li\n0.526339 0.250000 0.447309 Li\n0.026344 0.750000 0.447301 Li\n0.750001 0.749999 0.999998 Mn\n0.250000 0.250003 0.000002 Mn\n0.146543 0.499993 0.706963 O\n0.646519 0.000013 0.706963 O\n0.353457 0.000006 0.293037 O\n0.853480 0.499987 0.293037 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.0074052925868826,
"density_atomic": 0.08981960664489844,
"volume": 111.33426624250285,
"volume_molar": 6.704706227236685,
"formula_full": "Li4 Mn2 O4",
"formula_reduced": "Li2MnO2",
"formula_anonymous": "AB2C2",
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"updated_at": "2021-11-28T01:38:06.707000Z",
"spacegroup": 71
},
{
"id": "mp-1187814",
"created_at": "2022-09-04T14:47:21.257384Z",
"structure_string": "Yb1 Ce1 Mg2\n1.0\n0.000000 3.887187 3.887187\n3.887187 0.000000 3.887187\n3.887187 3.887187 0.000000\nYb Ce Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Ce\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 4,
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"elements": [
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],
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"volume": 117.4725230603781,
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"formula_full": "Yb1 Ce1 Mg2",
"formula_reduced": "YbCeMg2",
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"energy": -10.59506468,
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"updated_at": "2021-11-28T01:38:00.902000Z",
"spacegroup": 225
},
{
"id": "mp-1315015",
"created_at": "2022-09-04T14:47:20.750359Z",
"structure_string": "Li16 V2 O12\n1.0\n5.392877 -0.009161 0.006381\n2.666739 9.131833 4.445926\n-2.656784 -1.406699 4.483415\nLi V O\n16 2 12\ndirect\n0.332572 0.489297 0.156397 Li\n0.355392 0.988770 0.681455 Li\n0.644680 0.011085 0.318887 Li\n0.667578 0.510636 0.843456 Li\n0.239628 0.177731 0.311302 Li\n0.234802 0.677188 0.815429 Li\n0.105065 0.320947 0.912843 Li\n0.098513 0.826213 0.413916 Li\n0.488491 0.324833 0.572166 Li\n0.490363 0.820468 0.081083 Li\n0.509825 0.179456 0.919139 Li\n0.511382 0.675193 0.427742 Li\n0.901585 0.173710 0.586233 Li\n0.894943 0.679085 0.086920 Li\n0.765191 0.322825 0.184539 Li\n0.760488 0.822267 0.688771 Li\n0.999651 0.499939 0.499795 V\n0.999882 0.000203 0.999974 V\n0.090392 0.381816 0.237791 O\n0.089257 0.884911 0.751032 O\n0.232561 0.118118 0.968213 O\n0.221566 0.614825 0.471598 O\n0.622553 0.116843 0.649871 O\n0.619668 0.617129 0.150428 O\n0.380245 0.382875 0.849424 O\n0.377623 0.883166 0.350328 O\n0.778251 0.385214 0.528305 O\n0.767480 0.881941 0.031877 O\n0.910860 0.115134 0.249183 O\n0.909515 0.618182 0.761904 O\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "Li-O-V",
"density": 2.638225852220611,
"density_atomic": 0.11770698752901565,
"volume": 254.87017066514235,
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"formula_full": "Li16 V2 O12",
"formula_reduced": "Li8VO6",
"formula_anonymous": "AB6C8",
"energy": -174.34160824,
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"spacegroup": 2
},
{
"id": "mp-1046747",
"created_at": "2022-09-04T14:47:20.756973Z",
"structure_string": "Mg2 V2 S2 F10\n1.0\n5.613308 0.000000 0.000000\n-1.095288 6.212361 0.000000\n-1.581038 -2.305847 6.923479\nMg V S F\n2 2 2 10\ndirect\n0.413277 0.601414 0.688242 Mg\n0.612630 0.447314 0.231890 Mg\n0.523199 0.948731 0.450055 V\n0.966769 0.401620 0.945971 V\n0.908606 0.058887 0.698244 S\n0.095618 0.014586 0.359352 S\n0.255729 0.332134 0.088607 F\n0.567982 0.632221 0.475237 F\n0.968047 0.641650 0.227795 F\n0.187991 0.313255 0.469083 F\n0.616396 0.221268 0.389878 F\n0.726704 0.239944 0.043843 F\n0.385794 0.900104 0.662283 F\n0.185936 0.589877 0.847053 F\n0.528119 0.774813 0.208897 F\n0.687431 0.515176 0.827328 F\n",
"nsites": 16,
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"elements": [
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"S",
"F"
],
"chemical_system": "F-Mg-S-V",
"density": 2.7828037992282297,
"density_atomic": 0.06627046933660426,
"volume": 241.4348375704419,
"volume_molar": 9.08721610135586,
"formula_full": "Mg2 V2 S2 F10",
"formula_reduced": "MgVSF5",
"formula_anonymous": "ABCD5",
"energy": -91.44654312,
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"updated_at": "2021-11-28T01:38:03.352000Z",
"spacegroup": 1
},
{
"id": "mp-753441",
"created_at": "2022-09-04T14:47:21.600248Z",
"structure_string": "Li4 Mn4 O2 F12\n1.0\n5.469371 0.000048 0.520094\n-1.079495 4.967332 4.808628\n-1.078772 -4.961441 4.802810\nLi Mn O F\n4 4 2 12\ndirect\n0.439050 0.523156 0.804071 Li\n0.061341 0.195804 0.477422 Li\n0.938940 0.804360 0.522398 Li\n0.560954 0.476923 0.196172 Li\n0.011918 0.755548 0.007123 Mn\n0.987951 0.244290 0.992251 Mn\n0.511187 0.008653 0.756744 Mn\n0.488705 0.991433 0.243570 Mn\n0.250683 0.974542 0.023437 O\n0.749690 0.025451 0.976304 O\n0.077884 0.708943 0.752265 F\n0.001629 0.253535 0.728039 F\n0.998363 0.746714 0.271554 F\n0.922143 0.290714 0.247446 F\n0.261690 0.985561 0.538231 F\n0.238138 0.462745 0.014452 F\n0.578675 0.753966 0.711400 F\n0.497527 0.272623 0.745703 F\n0.502408 0.727350 0.254774 F\n0.421114 0.245937 0.288858 F\n0.761734 0.537253 0.985663 F\n0.738275 0.014498 0.462123 F\n",
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.161654897037414,
"density_atomic": 0.08253831127208613,
"volume": 266.54288973125915,
"volume_molar": 7.29617636608546,
"formula_full": "Li4 Mn4 O2 F12",
"formula_reduced": "Li2Mn2OF6",
"formula_anonymous": "AB2C2D6",
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"energy_per_atom": -6.254407522272728,
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"formation_energy": null,
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"energy_uncorrected": -124.00696549,
"band_gap": 1.2918,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.918000Z",
"spacegroup": 15
},
{
"id": "mp-559680",
"created_at": "2022-09-04T14:47:20.410473Z",
"structure_string": "Li4 V4 Ge8 O24\n1.0\n8.875543 0.000000 0.000000\n0.000000 5.473023 0.000000\n0.000000 2.433508 9.501706\nLi V Ge O\n4 4 8 24\ndirect\n0.515330 0.458736 0.756508 Li\n0.015330 0.041264 0.243492 Li\n0.484670 0.541264 0.243492 Li\n0.984670 0.958736 0.756508 Li\n0.344069 0.958676 0.751973 V\n0.844069 0.541324 0.248027 V\n0.655931 0.041324 0.248027 V\n0.155931 0.458676 0.751973 V\n0.659281 0.819149 0.948106 Ge\n0.159281 0.680851 0.051894 Ge\n0.340719 0.180851 0.051894 Ge\n0.840719 0.319149 0.948106 Ge\n0.657274 0.236657 0.544669 Ge\n0.157274 0.263343 0.455331 Ge\n0.342726 0.763343 0.455331 Ge\n0.842726 0.736657 0.544669 Ge\n0.479783 0.174001 0.617335 O\n0.979783 0.325999 0.382665 O\n0.520217 0.825999 0.382665 O\n0.020217 0.674001 0.617335 O\n0.667453 0.753231 0.135427 O\n0.167453 0.746769 0.864573 O\n0.332547 0.246769 0.864573 O\n0.832547 0.253231 0.135427 O\n0.165827 0.176460 0.641771 O\n0.665827 0.323540 0.358229 O\n0.834173 0.823540 0.358229 O\n0.334173 0.676460 0.641771 O\n0.497777 0.739756 0.868382 O\n0.997777 0.760244 0.131618 O\n0.502223 0.260244 0.131618 O\n0.002223 0.239756 0.868382 O\n0.709866 0.495492 0.616033 O\n0.209866 0.004508 0.383967 O\n0.290134 0.504508 0.383967 O\n0.790134 0.995492 0.616033 O\n0.810943 0.653312 0.888304 O\n0.310943 0.846688 0.111696 O\n0.189057 0.346688 0.111696 O\n0.689057 0.153312 0.888304 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Ge",
"O"
],
"chemical_system": "Ge-Li-O-V",
"density": 4.305139439233461,
"density_atomic": 0.08666349456242449,
"volume": 461.55535501961145,
"volume_molar": 6.948878291149682,
"formula_full": "Li4 V4 Ge8 O24",
"formula_reduced": "LiV(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -291.32940815,
"energy_per_atom": -7.28323520375,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -268.04140815,
"band_gap": 2.1146,
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"is_magnetic": true,
"total_magnetization": 8.0000197,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.899000Z",
"spacegroup": 14
},
{
"id": "mp-753764",
"created_at": "2022-09-04T14:47:22.511635Z",
"structure_string": "Li3 Co3 Ni1 O8\n1.0\n5.147825 1.519923 -2.451064\n1.633333 -5.531933 0.000000\n1.633333 -2.524841 -4.922139\nLi Co Ni O\n3 3 1 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Ni\n0.216928 0.231643 0.014715 O\n0.216928 0.231643 0.536714 O\n0.216928 0.753642 0.014715 O\n0.230731 0.743577 0.512846 O\n0.769269 0.256423 0.487153 O\n0.783072 0.246358 0.985285 O\n0.783072 0.768357 0.463286 O\n0.783072 0.768357 0.985285 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.546924308010124,
"density_atomic": 0.106875180658736,
"volume": 140.35063994789044,
"volume_molar": 5.634742063481836,
"formula_full": "Li3 Co3 Ni1 O8",
"formula_reduced": "Li3Co3NiO8",
"formula_anonymous": "AB3C3D8",
"energy": -94.56283329,
"energy_per_atom": -6.304188886,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -81.61183329,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.756000Z",
"spacegroup": 166
}
]
}