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{
"count": 146323,
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"results": [
{
"id": "mp-31245",
"created_at": "2022-09-04T14:42:24.551017Z",
"structure_string": "Tb4 Te8 O22\n1.0\n2.595467 6.263579 0.000000\n-2.595467 6.263579 0.000000\n0.000000 4.272045 15.817368\nTb Te O\n4 8 22\ndirect\n0.131011 0.631014 0.537249 Tb\n0.368986 0.868989 0.962751 Tb\n0.868989 0.368986 0.462751 Tb\n0.631014 0.131011 0.037249 Tb\n0.600470 0.157575 0.698180 Te\n0.842425 0.399530 0.801820 Te\n0.399530 0.842425 0.301820 Te\n0.157575 0.600470 0.198180 Te\n0.153562 0.588255 0.874967 Te\n0.411745 0.846438 0.625033 Te\n0.846438 0.411745 0.125033 Te\n0.588255 0.153562 0.374967 Te\n0.854062 0.145938 0.750000 O\n0.145938 0.854062 0.250000 O\n0.204853 0.092371 0.832645 O\n0.907629 0.795147 0.667355 O\n0.795147 0.907629 0.167355 O\n0.092371 0.204853 0.332645 O\n0.603243 0.445055 0.903326 O\n0.554945 0.396757 0.596674 O\n0.396757 0.554945 0.096674 O\n0.445055 0.603243 0.403326 O\n0.039180 0.821644 0.955025 O\n0.178356 0.960820 0.544975 O\n0.683268 0.810706 0.372846 O\n0.189294 0.316732 0.127154 O\n0.316732 0.189294 0.627154 O\n0.810706 0.683268 0.872846 O\n0.247451 0.336619 0.447553 O\n0.663381 0.752549 0.052447 O\n0.752549 0.663381 0.552447 O\n0.336619 0.247451 0.947553 O\n0.821644 0.039180 0.455025 O\n0.960820 0.178356 0.044975 O\n",
"nsites": 34,
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"elements": [
"Tb",
"Te",
"O"
],
"chemical_system": "O-Tb-Te",
"density": 6.485091330866739,
"density_atomic": 0.06611144227188744,
"volume": 514.2831381619671,
"volume_molar": 9.109074848546747,
"formula_full": "Tb4 Te8 O22",
"formula_reduced": "Tb2Te4O11",
"formula_anonymous": "A2B4C11",
"energy": -230.89428749,
"energy_per_atom": -6.791008455588235,
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"energy_uncorrected": -215.78028749,
"band_gap": 3.2498,
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"total_magnetization": 0.0015103,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.488000Z",
"spacegroup": 15
},
{
"id": "mp-1105760",
"created_at": "2022-09-04T14:42:24.583590Z",
"structure_string": "Rb6 La2 N12\n1.0\n5.737979 -6.056137 0.000000\n5.737979 6.056137 0.000000\n-0.653957 0.000000 8.317063\nRb La N\n6 2 12\ndirect\n0.899865 0.600135 0.250000 Rb\n0.250000 0.899865 0.600135 Rb\n0.600135 0.250000 0.899865 Rb\n0.750000 0.100135 0.399865 Rb\n0.399865 0.750000 0.100135 Rb\n0.100135 0.399865 0.750000 Rb\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.275976 0.064615 0.941025 N\n0.941025 0.275976 0.064615 N\n0.064615 0.941025 0.275976 N\n0.441025 0.564615 0.775976 N\n0.775976 0.441025 0.564615 N\n0.564615 0.775976 0.441025 N\n0.724024 0.935385 0.058975 N\n0.058975 0.724024 0.935385 N\n0.935385 0.058975 0.724024 N\n0.558975 0.435385 0.224024 N\n0.224024 0.558975 0.435385 N\n0.435385 0.224024 0.558975 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Rb",
"La",
"N"
],
"chemical_system": "La-N-Rb",
"density": 2.7540787218407536,
"density_atomic": 0.03459994140132051,
"volume": 578.0356610441166,
"volume_molar": 17.405060575536595,
"formula_full": "Rb6 La2 N12",
"formula_reduced": "Rb3LaN6",
"formula_anonymous": "AB3C6",
"energy": -90.33359309999996,
"energy_per_atom": -4.516679654999998,
"energy_above_hull": null,
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"energy_uncorrected": -86.00159309999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0018906,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.979000Z",
"spacegroup": 167
},
{
"id": "mp-1029580",
"created_at": "2022-09-04T14:42:24.598909Z",
"structure_string": "Sr8 Zr2 N8\n1.0\n6.503498 0.000000 0.000000\n2.439758 6.032903 0.000000\n3.172154 0.460761 9.269403\nSr Zr N\n8 2 8\ndirect\n0.391283 0.258235 0.816313 Sr\n0.608717 0.741765 0.183687 Sr\n0.758698 0.247423 0.013076 Sr\n0.241302 0.752577 0.986924 Sr\n0.523532 0.265656 0.426186 Sr\n0.476468 0.734344 0.573814 Sr\n0.047919 0.761562 0.397678 Sr\n0.952081 0.238438 0.602322 Sr\n0.154667 0.282277 0.239452 Zr\n0.845333 0.717723 0.760548 Zr\n0.300701 0.024694 0.380502 N\n0.699299 0.975306 0.619498 N\n0.150875 0.144366 0.061246 N\n0.849125 0.855634 0.938754 N\n0.364388 0.483324 0.197335 N\n0.635612 0.516676 0.802665 N\n0.174025 0.519715 0.627075 N\n0.825975 0.480285 0.372925 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Sr",
"Zr",
"N"
],
"chemical_system": "N-Sr-Zr",
"density": 4.545152836467722,
"density_atomic": 0.049493411196861466,
"volume": 363.6847726741744,
"volume_molar": 12.167560518402665,
"formula_full": "Sr8 Zr2 N8",
"formula_reduced": "Sr4ZrN4",
"formula_anonymous": "AB4C4",
"energy": -116.80946748,
"energy_per_atom": -6.48941486,
"energy_above_hull": null,
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"energy_uncorrected": -113.92146748000002,
"band_gap": 4.3433,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.4e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.075000Z",
"spacegroup": 2
},
{
"id": "mp-1254576",
"created_at": "2022-09-04T14:42:24.662438Z",
"structure_string": "Al2 Ni2 W4 O16\n1.0\n5.057311 0.032976 -0.147223\n0.038068 5.608236 0.000558\n0.123908 0.001743 9.139850\nAl Ni W O\n2 2 4 16\ndirect\n0.251238 0.645663 0.247074 Al\n0.747564 0.342733 0.747525 Al\n0.748659 0.352994 0.248335 Ni\n0.250266 0.641531 0.748381 Ni\n0.245208 0.170960 0.500608 W\n0.238858 0.172490 0.999927 W\n0.744680 0.835045 0.497459 W\n0.751593 0.835022 0.998258 W\n0.400381 0.398717 0.134654 O\n0.108603 0.393167 0.366396 O\n0.610173 0.609313 0.870410 O\n0.891260 0.610027 0.629199 O\n0.427971 0.885262 0.611456 O\n0.067485 0.880063 0.888134 O\n0.589166 0.115063 0.390001 O\n0.920610 0.112632 0.116482 O\n0.927007 0.636188 0.136107 O\n0.572518 0.634809 0.363532 O\n0.069989 0.366155 0.858665 O\n0.432205 0.371631 0.641515 O\n0.420503 0.881844 0.113200 O\n0.592934 0.119478 0.886618 O\n0.075480 0.874383 0.386272 O\n0.915646 0.114830 0.619793 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Al",
"Ni",
"W",
"O"
],
"chemical_system": "Al-Ni-O-W",
"density": 7.445257730671966,
"density_atomic": 0.09254950589065725,
"volume": 259.3206713426956,
"volume_molar": 6.5069399366808796,
"formula_full": "Al2 Ni2 W4 O16",
"formula_reduced": "AlNi(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -204.01026045,
"energy_per_atom": -8.50042751875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -170.18426045,
"band_gap": 1.9588,
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"is_magnetic": true,
"total_magnetization": 5.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.059000Z",
"spacegroup": 1
},
{
"id": "mp-1278956",
"created_at": "2022-09-04T14:42:24.668757Z",
"structure_string": "V2 Re2 O8\n1.0\n4.811763 -0.078914 -0.000075\n-0.078930 4.811765 0.000078\n-0.000057 0.000060 5.690318\nV Re O\n2 2 8\ndirect\n0.499998 0.500002 0.750071 V\n0.499999 0.500001 0.249982 V\n0.000003 0.999997 0.973717 Re\n0.999999 0.000001 0.526219 Re\n0.191011 0.808989 0.249924 O\n0.220431 0.779570 0.750083 O\n0.808987 0.191013 0.249935 O\n0.779570 0.220429 0.750098 O\n0.286919 0.286916 0.996691 O\n0.286942 0.286943 0.503293 O\n0.713085 0.713081 0.996692 O\n0.713058 0.713058 0.503294 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"V",
"Re",
"O"
],
"chemical_system": "O-Re-V",
"density": 7.593255482063492,
"density_atomic": 0.09110724665953937,
"volume": 131.71290363809433,
"volume_molar": 6.609947046807668,
"formula_full": "V2 Re2 O8",
"formula_reduced": "VReO4",
"formula_anonymous": "ABC4",
"energy": -108.95029319,
"energy_per_atom": -9.079191099166666,
"energy_above_hull": null,
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"energy_uncorrected": -100.05429318999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9427635,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.052000Z",
"spacegroup": 65
},
{
"id": "mp-1247702",
"created_at": "2022-09-04T14:42:24.670405Z",
"structure_string": "Ca32 Ti4 Mn28 O84\n1.0\n11.017753 -0.046146 -0.137966\n-0.062255 15.422239 -0.001338\n-0.134624 0.001084 10.994601\nCa Ti Mn O\n32 4 28 84\ndirect\n0.991130 0.109442 0.518178 Ca\n0.987970 0.116832 0.011895 Ca\n0.006111 0.623851 0.513745 Ca\n0.018282 0.622193 0.991996 Ca\n0.543681 0.125543 0.474981 Ca\n0.549975 0.126679 0.986542 Ca\n0.529906 0.630361 0.512462 Ca\n0.533757 0.621343 0.974009 Ca\n0.510356 0.386351 0.985988 Ca\n0.496280 0.380123 0.510984 Ca\n0.519559 0.860111 0.980913 Ca\n0.489673 0.865107 0.506321 Ca\n0.964972 0.387586 0.005399 Ca\n0.959274 0.388908 0.504216 Ca\n0.955141 0.876207 0.996470 Ca\n0.966017 0.870109 0.514873 Ca\n0.238880 0.392164 0.246720 Ca\n0.237488 0.404908 0.773355 Ca\n0.236543 0.882850 0.276410 Ca\n0.223478 0.873257 0.729377 Ca\n0.748637 0.379251 0.246670 Ca\n0.733896 0.384607 0.754594 Ca\n0.746638 0.864493 0.249476 Ca\n0.732341 0.866348 0.745588 Ca\n0.228157 0.121534 0.242744 Ca\n0.221019 0.113673 0.729662 Ca\n0.238527 0.624676 0.265518 Ca\n0.264844 0.630145 0.738984 Ca\n0.776456 0.118093 0.252021 Ca\n0.780592 0.124049 0.751417 Ca\n0.779814 0.622294 0.258054 Ca\n0.773931 0.623776 0.756327 Ca\n0.989947 0.992524 0.260961 Ti\n0.235013 0.989020 0.018795 Ti\n0.269311 0.231745 0.945916 Ti\n0.992595 0.254351 0.271550 Ti\n0.991705 0.994579 0.754634 Mn\n0.002081 0.501546 0.252829 Mn\n0.997474 0.499879 0.755970 Mn\n0.504277 0.990184 0.228801 Mn\n0.505379 0.995375 0.732676 Mn\n0.507322 0.490341 0.243625 Mn\n0.496247 0.500536 0.749424 Mn\n0.237818 0.004147 0.508503 Mn\n0.253961 0.516068 0.013067 Mn\n0.237105 0.494556 0.510244 Mn\n0.744569 0.999662 0.993121 Mn\n0.741595 0.996781 0.496671 Mn\n0.752129 0.503500 0.002453 Mn\n0.743997 0.502606 0.502267 Mn\n0.266469 0.245767 0.449214 Mn\n0.263550 0.753541 0.980353 Mn\n0.248195 0.749763 0.499015 Mn\n0.757709 0.250222 0.004041 Mn\n0.749785 0.250748 0.504178 Mn\n0.754044 0.745168 0.000570 Mn\n0.752377 0.746235 0.503877 Mn\n0.993173 0.258484 0.762839 Mn\n0.997496 0.749007 0.263357 Mn\n0.999033 0.750713 0.751713 Mn\n0.516839 0.252684 0.250211 Mn\n0.511662 0.247475 0.752554 Mn\n0.510918 0.751799 0.260831 Mn\n0.502843 0.746671 0.748348 Mn\n0.100477 0.770468 0.608630 O\n0.590248 0.260786 0.094454 O\n0.569917 0.250640 0.586224 O\n0.598305 0.758620 0.111412 O\n0.605459 0.762798 0.600285 O\n0.400936 0.187870 0.344024 O\n0.394316 0.179366 0.861796 O\n0.400199 0.703647 0.370603 O\n0.409769 0.730612 0.899642 O\n0.928103 0.236352 0.418802 O\n0.909659 0.239212 0.922374 O\n0.894241 0.729671 0.407902 O\n0.899825 0.733036 0.902615 O\n0.162402 0.255243 0.285407 O\n0.171783 0.252586 0.810404 O\n0.157836 0.748416 0.337918 O\n0.145348 0.737502 0.851688 O\n0.658717 0.223422 0.344180 O\n0.660551 0.227190 0.857108 O\n0.656526 0.725670 0.354031 O\n0.650418 0.727739 0.856252 O\n0.353245 0.763248 0.641484 O\n0.859732 0.268892 0.155522 O\n0.854137 0.277059 0.655848 O\n0.867273 0.771170 0.142694 O\n0.852928 0.771288 0.648594 O\n0.356218 0.512778 0.166980 O\n0.352854 0.487977 0.644049 O\n0.352195 0.022817 0.143448 O\n0.345434 0.006277 0.653032 O\n0.858288 0.483583 0.146464 O\n0.856030 0.479915 0.646917 O\n0.854815 0.979662 0.146007 O\n0.842654 0.979584 0.642207 O\n0.150929 0.008975 0.353053 O\n0.171111 0.011604 0.866911 O\n0.150103 0.507517 0.355398 O\n0.150569 0.525544 0.864495 O\n0.636566 0.022053 0.341600 O\n0.636434 0.030421 0.846755 O\n0.621344 0.528015 0.362907 O\n0.643290 0.516736 0.857420 O\n0.392771 0.510597 0.905457 O\n0.891013 0.012652 0.391900 O\n0.892654 0.013060 0.896655 O\n0.893726 0.519915 0.390373 O\n0.893539 0.517424 0.899325 O\n0.112124 0.476363 0.107672 O\n0.099158 0.473301 0.619803 O\n0.102368 0.969741 0.108386 O\n0.093061 0.982494 0.616789 O\n0.610976 0.488176 0.106445 O\n0.601846 0.484965 0.613375 O\n0.595353 0.989680 0.080065 O\n0.590039 0.991578 0.577419 O\n0.995743 0.378781 0.287072 O\n0.015471 0.379548 0.801442 O\n0.003278 0.872760 0.290610 O\n0.009700 0.873140 0.794135 O\n0.475182 0.374540 0.291932 O\n0.490374 0.374603 0.775603 O\n0.460532 0.871923 0.282479 O\n0.511511 0.870845 0.772601 O\n0.485507 0.623493 0.719750 O\n0.998557 0.124909 0.225022 O\n0.998645 0.131459 0.726844 O\n0.006508 0.626910 0.214290 O\n0.989458 0.624603 0.719993 O\n0.201912 0.146714 0.037556 O\n0.212298 0.132904 0.523043 O\n0.228028 0.650896 0.060489 O\n0.227112 0.621306 0.525104 O\n0.756335 0.125452 0.040551 O\n0.754677 0.123552 0.534063 O\n0.745251 0.624432 0.042091 O\n0.745559 0.624780 0.544184 O\n0.281104 0.373180 0.470484 O\n0.305337 0.334718 0.016492 O\n0.278460 0.883657 0.478366 O\n0.295702 0.878217 0.995684 O\n0.743702 0.377123 0.461686 O\n0.749033 0.376344 0.970898 O\n0.747927 0.872753 0.459511 O\n0.743048 0.872605 0.963951 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
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"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.8726549264837264,
"density_atomic": 0.07923475431762426,
"volume": 1867.867216533796,
"volume_molar": 7.600377904699944,
"formula_full": "Ca32 Ti4 Mn28 O84",
"formula_reduced": "Ca8TiMn7O21",
"formula_anonymous": "AB7C8D21",
"energy": -1161.82834999,
"energy_per_atom": -7.8501915539864875,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:44.867000Z",
"spacegroup": 1
},
{
"id": "mp-31312",
"created_at": "2022-09-04T14:42:24.749088Z",
"structure_string": "Ga18 Rh4\n1.0\n6.461527 0.000000 0.000000\n0.000000 6.501609 0.000000\n0.000000 0.477642 8.904390\nGa Rh\n18 4\ndirect\n0.761304 0.967011 0.530853 Ga\n0.238696 0.967011 0.030853 Ga\n0.634523 0.198640 0.956413 Ga\n0.365477 0.198640 0.456413 Ga\n0.760731 0.600882 0.767661 Ga\n0.239269 0.600882 0.267661 Ga\n0.740073 0.400154 0.226027 Ga\n0.259927 0.400154 0.726027 Ga\n0.552652 0.598114 0.491813 Ga\n0.447348 0.598114 0.991813 Ga\n0.945524 0.386642 0.501975 Ga\n0.054476 0.386642 0.001975 Ga\n0.452278 0.909292 0.732801 Ga\n0.547722 0.909292 0.232801 Ga\n0.027851 0.106209 0.283487 Ga\n0.972149 0.106209 0.783487 Ga\n0.156724 0.781936 0.539168 Ga\n0.843276 0.781936 0.039168 Ga\n0.623262 0.260801 0.668713 Rh\n0.376738 0.260801 0.168713 Rh\n0.879195 0.740408 0.331599 Rh\n0.120805 0.740408 0.831599 Rh\n",
"nsites": 22,
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"elements": [
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],
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"volume": 374.07629197679825,
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"formula_full": "Ga18 Rh4",
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"formula_anonymous": "A2B9",
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"spacegroup": 7
},
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