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{
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{
"id": "mp-41829",
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"structure_string": "Ba2 Nd2 Ni2 Sb2 O12\n1.0\n5.788681 0.000000 0.000000\n0.000000 5.725569 0.000000\n0.000000 5.720756 8.046263\nBa Nd Ni Sb O\n2 2 2 2 12\ndirect\n0.740495 0.248422 0.250616 Ba\n0.259505 0.248422 0.750616 Ba\n0.204445 0.766086 0.252044 Nd\n0.795555 0.766086 0.752044 Nd\n0.258694 0.502570 0.000624 Ni\n0.741306 0.502570 0.500624 Ni\n0.255901 0.000736 0.499899 Sb\n0.744099 0.000736 0.999899 Sb\n0.215974 0.707270 0.744968 O\n0.994551 0.797555 0.961265 O\n0.008309 0.213917 0.532167 O\n0.991691 0.213917 0.032167 O\n0.005449 0.797555 0.461265 O\n0.784026 0.707270 0.244968 O\n0.739214 0.343250 0.757892 O\n0.532967 0.151867 0.549044 O\n0.542251 0.768326 0.951480 O\n0.457749 0.768326 0.451480 O\n0.467033 0.151867 0.049044 O\n0.260786 0.343250 0.257892 O\n",
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{
"id": "mp-1214679",
"created_at": "2022-09-04T14:46:35.956472Z",
"structure_string": "Ba2 Ca1 Nb1 O6\n1.0\n0.000000 4.309722 4.309722\n4.309722 0.000000 4.309722\n4.309722 4.309722 0.000000\nBa Ca Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Nb\n0.766287 0.233713 0.233713 O\n0.233713 0.766287 0.766287 O\n0.233713 0.766287 0.233713 O\n0.766287 0.233713 0.766287 O\n0.233713 0.233713 0.766287 O\n0.766287 0.766287 0.233713 O\n",
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"volume_molar": 9.641146193337976,
"formula_full": "Ba2 Ca1 Nb1 O6",
"formula_reduced": "Ba2CaNbO6",
"formula_anonymous": "ABC2D6",
"energy": -76.51080661,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.823000Z",
"spacegroup": 225
},
{
"id": "mp-771189",
"created_at": "2022-09-04T14:46:35.080384Z",
"structure_string": "Ba4 Ti3 O10\n1.0\n0.000000 2.902962 14.688736\n2.890018 0.000000 14.688736\n2.890018 2.902962 0.000000\nBa Ti O\n4 3 10\ndirect\n0.924674 0.940040 0.059960 Ba\n0.793396 0.804007 0.195993 Ba\n0.059960 0.075326 0.924674 Ba\n0.195993 0.206604 0.793396 Ba\n0.475935 0.524065 0.475935 Ti\n0.614760 0.659908 0.340092 Ti\n0.340092 0.385240 0.614760 Ti\n0.306199 0.286552 0.713448 O\n0.576712 0.559449 0.440551 O\n0.505498 0.494502 0.022029 O\n0.022029 0.977971 0.505498 O\n0.638842 0.635117 0.881707 O\n0.155666 0.118293 0.364883 O\n0.364883 0.361158 0.155666 O\n0.881707 0.844334 0.638842 O\n0.713448 0.693801 0.306199 O\n0.440551 0.423288 0.576712 O\n",
"nsites": 17,
"nelements": 3,
"elements": [
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"Ti",
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],
"chemical_system": "Ba-O-Ti",
"density": 5.746354568427771,
"density_atomic": 0.0689751417638699,
"volume": 246.46560435059268,
"volume_molar": 8.730885658221986,
"formula_full": "Ba4 Ti3 O10",
"formula_reduced": "Ba4Ti3O10",
"formula_anonymous": "A3B4C10",
"energy": -139.17846063000002,
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"updated_at": "2021-11-28T01:37:34.045000Z",
"spacegroup": 42
},
{
"id": "mp-1216207",
"created_at": "2022-09-04T14:46:35.085950Z",
"structure_string": "Y1 Er3 Fe34\n1.0\n4.232298 -7.330555 0.000000\n4.232298 7.330555 0.000000\n0.000000 0.000000 8.246049\nY Er Fe\n1 3 34\ndirect\n0.333333 0.666667 0.500000 Y\n0.000000 0.000000 0.000000 Er\n0.666667 0.333333 0.000000 Er\n0.666667 0.333333 0.500000 Er\n0.333333 0.666667 0.143131 Fe\n0.000000 0.000000 0.356185 Fe\n0.000000 0.000000 0.643815 Fe\n0.333333 0.666667 0.856869 Fe\n0.997838 0.498919 0.264566 Fe\n0.501081 0.498919 0.264566 Fe\n0.501081 0.002162 0.264566 Fe\n0.334824 0.167412 0.234956 Fe\n0.832588 0.167412 0.234956 Fe\n0.832588 0.665176 0.234956 Fe\n0.334824 0.167412 0.765044 Fe\n0.832588 0.167412 0.765044 Fe\n0.832588 0.665176 0.765044 Fe\n0.997838 0.498919 0.735434 Fe\n0.501081 0.498919 0.735434 Fe\n0.501081 0.002162 0.735434 Fe\n0.667278 0.833639 0.249579 Fe\n0.166361 0.833639 0.249579 Fe\n0.166361 0.332722 0.249579 Fe\n0.667278 0.833639 0.750421 Fe\n0.166361 0.833639 0.750421 Fe\n0.166361 0.332722 0.750421 Fe\n0.629248 0.662525 0.000000 Fe\n0.337475 0.966723 0.000000 Fe\n0.033277 0.370752 0.000000 Fe\n0.629248 0.966723 0.000000 Fe\n0.337475 0.370752 0.000000 Fe\n0.033277 0.662525 0.000000 Fe\n0.705491 0.004414 0.500000 Fe\n0.995586 0.701078 0.500000 Fe\n0.298922 0.294509 0.500000 Fe\n0.705491 0.701078 0.500000 Fe\n0.995586 0.294509 0.500000 Fe\n0.298922 0.004414 0.500000 Fe\n",
"nsites": 38,
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"elements": [
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"Er",
"Fe"
],
"chemical_system": "Er-Fe-Y",
"density": 8.07898909485496,
"density_atomic": 0.07426677992331916,
"volume": 511.66887859195185,
"volume_molar": 8.108794761558118,
"formula_full": "Y1 Er3 Fe34",
"formula_reduced": "YEr3Fe34",
"formula_anonymous": "AB3C34",
"energy": -308.74317428,
"energy_per_atom": -8.124820375789474,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:39.583000Z",
"spacegroup": 187
},
{
"id": "mp-1176186",
"created_at": "2022-09-04T14:46:35.107185Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.993853 0.000000 0.000000\n-0.129086 8.118020 0.000000\n-0.924668 -0.131355 11.941681\nLi Mn Co O\n9 2 5 16\ndirect\n0.997735 0.991518 0.256924 Li\n0.505391 0.754661 0.625174 Li\n0.995117 0.503514 0.999662 Li\n0.498606 0.250221 0.377358 Li\n0.003844 0.999528 0.747537 Li\n0.494493 0.744138 0.126247 Li\n0.002342 0.504738 0.496379 Li\n0.502117 0.250445 0.871206 Li\n0.500255 0.751175 0.376749 Li\n0.001867 0.997828 0.999263 Mn\n0.497042 0.253796 0.127517 Mn\n0.996620 0.498509 0.747797 Co\n0.003832 0.990937 0.495223 Co\n0.506693 0.750523 0.872066 Co\n0.993022 0.511617 0.257422 Co\n0.494503 0.245567 0.625116 Co\n0.474315 0.009918 0.123723 O\n0.997076 0.775933 0.503456 O\n0.496248 0.512101 0.865768 O\n0.979106 0.272187 0.247012 O\n0.481737 0.011815 0.615741 O\n0.970776 0.757311 0.992542 O\n0.480091 0.500763 0.367438 O\n0.967176 0.251857 0.742133 O\n0.528334 0.001313 0.383846 O\n0.030738 0.745929 0.757070 O\n0.519657 0.491764 0.131267 O\n0.027563 0.229807 0.507520 O\n0.520413 0.988344 0.879660 O\n0.006614 0.725642 0.247973 O\n0.500313 0.485954 0.629801 O\n0.026367 0.240648 0.003404 O\n",
"nsites": 32,
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"elements": [
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"Mn",
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.136587543168913,
"density_atomic": 0.11025642924641993,
"volume": 290.23250815134713,
"volume_molar": 5.461940678797687,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -203.16322784,
"energy_per_atom": -6.34885087,
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"updated_at": "2021-11-28T01:37:33.246000Z",
"spacegroup": 1
},
{
"id": "mp-1419175",
"created_at": "2022-09-04T14:46:35.111470Z",
"structure_string": "Sb1 O2\n1.0\n4.730124 -1.708244 0.000000\n4.730124 1.708244 0.000000\n4.113206 0.000000 2.893735\nSb O\n1 2\ndirect\n0.500000 0.500000 0.500000 Sb\n0.764765 0.764765 0.764765 O\n0.235235 0.235235 0.235235 O\n",
"nsites": 3,
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"elements": [
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],
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"density": 5.459814601789836,
"density_atomic": 0.06415198102517246,
"volume": 46.763949484628334,
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"formula_full": "Sb1 O2",
"formula_reduced": "SbO2",
"formula_anonymous": "AB2",
"energy": -18.37709374,
"energy_per_atom": -6.125697913333333,
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"updated_at": "2021-11-28T01:37:35.342000Z",
"spacegroup": 166
},
{
"id": "mp-1173688",
"created_at": "2022-09-04T14:46:35.116290Z",
"structure_string": "Na4 Mo2 O8\n1.0\n5.881697 0.000000 0.000000\n-2.940848 5.360483 0.000000\n0.000000 0.000000 7.371828\nNa Mo O\n4 2 8\ndirect\n0.313006 0.686299 0.750000 Na\n0.030570 0.000000 0.000000 Na\n0.030570 0.000000 0.500000 Na\n0.626708 0.313701 0.250000 Na\n0.336492 0.625054 0.250000 Mo\n0.711440 0.374946 0.750000 Mo\n0.237969 0.728652 0.446983 O\n0.237969 0.728652 0.053017 O\n0.176858 0.287741 0.250000 O\n0.684569 0.751471 0.250000 O\n0.509317 0.271348 0.553017 O\n0.509317 0.271348 0.946983 O\n0.889117 0.712259 0.750000 O\n0.933099 0.248529 0.750000 O\n",
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"density": 2.9423194542006246,
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"volume": 232.4244245968611,
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"formula_full": "Na4 Mo2 O8",
"formula_reduced": "Na2MoO4",
"formula_anonymous": "AB2C4",
"energy": -96.05674616,
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"spacegroup": 40
},
{
"id": "mp-761827",
"created_at": "2022-09-04T14:46:35.124271Z",
"structure_string": "Na12 Cu4 O12\n1.0\n9.376839 0.000000 0.000000\n0.000000 9.376839 0.000000\n0.000000 0.000000 4.431786\nNa Cu O\n12 4 12\ndirect\n0.366106 0.125943 0.500000 Na\n0.625943 0.133894 0.000000 Na\n0.151233 0.151233 0.000000 Na\n0.651233 0.348767 0.500000 Na\n0.125943 0.366106 0.500000 Na\n0.866106 0.374057 0.000000 Na\n0.133894 0.625943 0.000000 Na\n0.874057 0.633894 0.500000 Na\n0.348767 0.651233 0.500000 Na\n0.848767 0.848767 0.000000 Na\n0.374057 0.866106 0.000000 Na\n0.633894 0.874057 0.500000 Na\n0.891172 0.108828 0.500000 Cu\n0.391172 0.391172 0.000000 Cu\n0.608828 0.608828 0.000000 Cu\n0.108828 0.891172 0.500000 Cu\n0.093960 0.093960 0.500000 O\n0.694142 0.106111 0.500000 O\n0.393889 0.194142 0.000000 O\n0.893889 0.305858 0.500000 O\n0.194142 0.393889 0.000000 O\n0.593960 0.406040 0.000000 O\n0.406040 0.593960 0.000000 O\n0.805858 0.606111 0.000000 O\n0.106111 0.694142 0.500000 O\n0.606111 0.805858 0.000000 O\n0.305858 0.893889 0.500000 O\n0.906040 0.906040 0.500000 O\n",
"nsites": 28,
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],
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"density_atomic": 0.07185654499332857,
"volume": 389.66526991521266,
"volume_molar": 8.380782516831442,
"formula_full": "Na12 Cu4 O12",
"formula_reduced": "Na3CuO3",
"formula_anonymous": "AB3C3",
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"updated_at": "2021-11-28T01:37:38.364000Z",
"spacegroup": 136
},
{
"id": "mp-1210307",
"created_at": "2022-09-04T14:46:35.120140Z",
"structure_string": "Na4 Lu4 Ti4 O16\n1.0\n5.264072 0.000000 0.000000\n0.000000 5.403838 0.000000\n0.000000 0.000000 12.300411\nNa Lu Ti O\n4 4 4 16\ndirect\n0.250000 0.499492 0.586716 Na\n0.750000 0.500508 0.413284 Na\n0.250000 0.999492 0.413284 Na\n0.750000 0.000508 0.586716 Na\n0.250000 0.969919 0.104053 Lu\n0.750000 0.030081 0.895947 Lu\n0.250000 0.469919 0.895947 Lu\n0.750000 0.530081 0.104053 Lu\n0.250000 0.491274 0.257467 Ti\n0.750000 0.508726 0.742533 Ti\n0.250000 0.991274 0.742533 Ti\n0.750000 0.008726 0.257467 Ti\n0.250000 0.582001 0.059563 O\n0.750000 0.417999 0.940437 O\n0.250000 0.082001 0.940437 O\n0.750000 0.917999 0.059563 O\n0.000000 0.750000 0.236986 O\n0.000000 0.250000 0.763014 O\n0.500000 0.250000 0.763014 O\n0.500000 0.750000 0.236986 O\n0.250000 0.959024 0.599861 O\n0.750000 0.040976 0.400139 O\n0.250000 0.459024 0.400139 O\n0.750000 0.540976 0.599861 O\n0.000000 0.750000 0.796405 O\n0.000000 0.250000 0.203595 O\n0.500000 0.250000 0.203595 O\n0.500000 0.750000 0.796405 O\n",
"nsites": 28,
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"elements": [
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"Lu",
"Ti",
"O"
],
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"density": 5.881345503767836,
"density_atomic": 0.08002289643061893,
"volume": 349.89985677757153,
"volume_molar": 7.525522105065628,
"formula_full": "Na4 Lu4 Ti4 O16",
"formula_reduced": "NaLuTiO4",
"formula_anonymous": "ABCD4",
"energy": -229.32063075,
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"updated_at": "2021-11-28T01:37:40.758000Z",
"spacegroup": 57
},
{
"id": "mp-1275135",
"created_at": "2022-09-04T14:46:35.136398Z",
"structure_string": "Li8 Mn4 O8 F4\n1.0\n2.186576 2.293034 4.024449\n-2.184248 6.881232 -4.024403\n-3.878739 0.000904 4.134470\nLi Mn O F\n8 4 8 4\ndirect\n0.978153 0.332107 0.088615 Li\n0.477808 0.832050 0.088557 Li\n0.991204 0.345276 0.588392 Li\n0.490593 0.844842 0.588735 Li\n0.508912 0.154816 0.411339 Li\n0.009353 0.655112 0.411312 Li\n0.521993 0.167917 0.911389 Li\n0.022015 0.667915 0.911208 Li\n0.999130 0.999519 0.750203 Mn\n0.501040 0.500585 0.249875 Mn\n0.499536 0.499239 0.750006 Mn\n0.000528 0.000588 0.250222 Mn\n0.731909 0.426771 0.422910 O\n0.231550 0.926644 0.423041 O\n0.725971 0.420841 0.922744 O\n0.225628 0.920780 0.923046 O\n0.774091 0.079241 0.077261 O\n0.274245 0.579146 0.077107 O\n0.768064 0.073259 0.577259 O\n0.268380 0.573356 0.576972 O\n0.249921 0.249963 0.749933 F\n0.749819 0.749961 0.750014 F\n0.250119 0.250036 0.249940 F\n0.750038 0.750036 0.249920 F\n",
"nsites": 24,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.519502009021827,
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"volume": 226.1242880141508,
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"formula_full": "Li8 Mn4 O8 F4",
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{
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"created_at": "2022-09-04T14:46:35.136725Z",
"structure_string": "Ca1 V6 O23\n1.0\n0.000000 3.676223 0.000000\n0.334919 0.000000 10.820520\n12.530858 0.000000 -1.118994\nCa V O\n1 6 23\ndirect\n0.250000 0.459631 0.237389 Ca\n0.250000 0.029640 0.788382 V\n0.750000 0.957727 0.205322 V\n0.250000 0.906928 0.552178 V\n0.750000 0.087965 0.437039 V\n0.250000 0.104621 0.038275 V\n0.750000 0.872637 0.946011 V\n0.250000 0.368051 0.719934 O\n0.750000 0.561181 0.317671 O\n0.250000 0.033030 0.446268 O\n0.750000 0.958733 0.547841 O\n0.250000 0.162890 0.917581 O\n0.750000 0.844263 0.081453 O\n0.250000 0.646900 0.171466 O\n0.750000 0.361405 0.821714 O\n0.250000 0.274415 0.118381 O\n0.750000 0.740094 0.881123 O\n0.250000 0.891302 0.696591 O\n0.750000 0.106060 0.296619 O\n0.250000 0.677575 0.676724 O\n0.750000 0.440097 0.341150 O\n0.250000 0.767186 0.499031 O\n0.750000 0.225613 0.493238 O\n0.250000 0.997166 0.168776 O\n0.750000 0.001793 0.827215 O\n0.250000 0.137467 0.704425 O\n0.750000 0.859816 0.297324 O\n0.250000 0.936110 0.949808 O\n0.750000 0.095305 0.060666 O\n0.250000 0.373400 0.059405 O\n",
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"elements": [
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],
"chemical_system": "Ca-O-V",
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"formula_full": "Ca1 V6 O23",
"formula_reduced": "CaV6O23",
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{
"id": "mp-1047277",
"created_at": "2022-09-04T14:46:35.538229Z",
"structure_string": "Mg2 Cu4 O8\n1.0\n-2.911878 2.911878 4.324826\n2.911878 -2.911878 4.324826\n2.911878 2.911878 -4.324826\nMg Cu O\n2 4 8\ndirect\n0.250000 0.750000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.875000 0.125000 0.250000 Cu\n0.875000 0.625000 0.750000 Cu\n0.875000 0.125000 0.750000 Cu\n0.375000 0.125000 0.250000 Cu\n0.767820 0.898353 0.327832 O\n0.560013 0.232180 0.130533 O\n0.101647 0.429479 0.869467 O\n0.179479 0.810013 0.827832 O\n0.648353 0.820521 0.630533 O\n0.189987 0.017820 0.369467 O\n0.570521 0.439987 0.672168 O\n0.982180 0.351647 0.172168 O\n",
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"elements": [
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],
"chemical_system": "Cu-Mg-O",
"density": 4.876844669948884,
"density_atomic": 0.09544497194482157,
"volume": 146.68137791578636,
"volume_molar": 6.309542176283007,
"formula_full": "Mg2 Cu4 O8",
"formula_reduced": "Mg(CuO2)2",
"formula_anonymous": "AB2C4",
"energy": -79.59134882,
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"total_magnetization": 3.78e-05,
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}
]
}