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{
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"results": [
{
"id": "mp-534838",
"created_at": "2022-09-04T14:45:42.100760Z",
"structure_string": "Ca10 Ta3 Ti4 Al3 Si10 O50\n1.0\n5.480001 0.000000 0.000000\n1.721784 6.919126 0.000000\n1.853591 2.024892 25.032654\nCa Ta Ti Al Si O\n10 3 4 3 10 50\ndirect\n0.145059 0.990051 0.766732 Ca\n0.546256 0.790967 0.567953 Ca\n0.947180 0.588905 0.367526 Ca\n0.341698 0.410140 0.166911 Ca\n0.052820 0.411095 0.632474 Ca\n0.737859 0.217288 0.965078 Ca\n0.453744 0.209033 0.432047 Ca\n0.854941 0.009949 0.233268 Ca\n0.262141 0.782712 0.034922 Ca\n0.658302 0.589860 0.833089 Ca\n0.597609 0.201056 0.699565 Ta\n0.000000 0.000000 0.500000 Ta\n0.402391 0.798944 0.300435 Ta\n0.803637 0.599208 0.100911 Ti\n0.799694 0.102143 0.098755 Ti\n0.196363 0.400792 0.899089 Ti\n0.200306 0.897857 0.901245 Ti\n0.599135 0.699415 0.700674 Al\n0.000000 0.500000 0.500000 Al\n0.400865 0.300585 0.299326 Al\n0.147228 0.520942 0.763478 Si\n0.547747 0.323303 0.562258 Si\n0.948664 0.122650 0.362316 Si\n0.051336 0.877350 0.637684 Si\n0.353211 0.915222 0.162843 Si\n0.452253 0.676697 0.437742 Si\n0.753495 0.711560 0.964501 Si\n0.852772 0.479058 0.236522 Si\n0.246505 0.288440 0.035499 Si\n0.646789 0.084778 0.837157 Si\n0.324567 0.736442 0.651703 O\n0.240594 0.339399 0.723396 O\n0.502556 0.958036 0.713108 O\n0.725387 0.535031 0.451476 O\n0.495482 0.224076 0.623388 O\n0.364430 0.646143 0.761910 O\n0.640943 0.140083 0.523200 O\n0.833233 0.753877 0.638558 O\n0.703574 0.179204 0.776130 O\n0.901743 0.758195 0.512741 O\n0.126769 0.338515 0.250753 O\n0.696262 0.442243 0.686911 O\n0.897141 0.024509 0.423513 O\n0.766054 0.446400 0.561782 O\n0.041964 0.939302 0.323221 O\n0.958036 0.060698 0.676779 O\n0.233946 0.553600 0.438218 O\n0.102859 0.975491 0.576487 O\n0.303738 0.557757 0.313089 O\n0.520434 0.141434 0.049615 O\n0.873231 0.661485 0.749247 O\n0.098257 0.241805 0.487259 O\n0.296426 0.820796 0.223870 O\n0.166767 0.246123 0.361442 O\n0.441919 0.737406 0.123131 O\n0.359057 0.859917 0.476800 O\n0.635570 0.353857 0.238090 O\n0.504518 0.775924 0.376612 O\n0.703332 0.362496 0.113813 O\n0.919527 0.938438 0.851101 O\n0.274613 0.464969 0.548524 O\n0.497444 0.041964 0.286892 O\n0.700102 0.614578 0.024883 O\n0.564333 0.045855 0.162496 O\n0.840203 0.537761 0.923079 O\n0.759406 0.660601 0.276604 O\n0.035996 0.155909 0.036716 O\n0.901652 0.578863 0.175706 O\n0.103161 0.163849 0.913644 O\n0.675433 0.263558 0.348297 O\n0.896839 0.836151 0.086356 O\n0.098348 0.421137 0.824294 O\n0.964004 0.844091 0.963284 O\n0.159797 0.462239 0.076921 O\n0.435667 0.954145 0.837504 O\n0.299898 0.385422 0.975117 O\n0.080473 0.061562 0.148899 O\n0.296668 0.637504 0.886187 O\n0.558081 0.262594 0.876869 O\n0.479566 0.858566 0.950385 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Ca",
"Ta",
"Ti",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si-Ta-Ti",
"density": 4.018325244504077,
"density_atomic": 0.08428517896453985,
"volume": 949.158570733501,
"volume_molar": 7.144958145646951,
"formula_full": "Ca10 Ta3 Ti4 Al3 Si10 O50",
"formula_reduced": "Ca10Ta3Ti4Al3(SiO5)10",
"formula_anonymous": "A3B3C4D10E10F50",
"energy": -676.3824247499999,
"energy_per_atom": -8.454780309375,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -642.03242475,
"band_gap": 2.8431999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0217034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.115000Z",
"spacegroup": 2
},
{
"id": "mp-772519",
"created_at": "2022-09-04T14:44:07.473485Z",
"structure_string": "Na4 Li8 Mn4 P4 C4 O28\n1.0\n6.664613 0.000000 0.000000\n-0.116647 8.720462 0.000000\n-0.042878 -0.144867 10.071871\nNa Li Mn P C O\n4 8 4 4 4 28\ndirect\n0.248118 0.916933 0.878715 Na\n0.245329 0.916852 0.379749 Na\n0.501040 0.745829 0.123493 Na\n0.500350 0.254204 0.376872 Na\n0.013208 0.735599 0.618027 Li\n0.487973 0.736197 0.619223 Li\n0.011218 0.734553 0.118915 Li\n0.511431 0.263068 0.880857 Li\n0.987348 0.263389 0.881900 Li\n0.989267 0.264534 0.381242 Li\n0.752905 0.082603 0.623885 Li\n0.758394 0.085328 0.120712 Li\n0.752734 0.640953 0.885810 Mn\n0.749587 0.639838 0.391363 Mn\n0.247166 0.357369 0.614316 Mn\n0.249808 0.358906 0.109004 Mn\n0.249876 0.588898 0.848231 P\n0.241172 0.588947 0.353093 P\n0.750034 0.405574 0.652104 P\n0.758097 0.405312 0.147278 P\n0.751047 0.955939 0.866012 C\n0.759059 0.952659 0.367146 C\n0.248800 0.051584 0.633621 C\n0.240633 0.054708 0.132110 C\n0.250920 0.902040 0.641331 O\n0.228390 0.905885 0.141158 O\n0.752317 0.903229 0.986685 O\n0.750104 0.901177 0.487991 O\n0.752062 0.860504 0.764914 O\n0.753912 0.856169 0.266650 O\n0.067188 0.679352 0.901547 O\n0.438625 0.679508 0.896778 O\n0.062866 0.685075 0.405833 O\n0.434008 0.677558 0.400261 O\n0.246014 0.587417 0.692560 O\n0.750903 0.575466 0.603083 O\n0.234424 0.582854 0.197700 O\n0.765951 0.572334 0.094916 O\n0.249276 0.419620 0.895431 O\n0.754152 0.412406 0.807625 O\n0.233806 0.422427 0.403493 O\n0.765519 0.416776 0.302353 O\n0.562692 0.313296 0.604639 O\n0.930708 0.312299 0.599890 O\n0.566606 0.315163 0.101039 O\n0.933891 0.305780 0.095815 O\n0.248164 0.137245 0.740157 O\n0.244994 0.140625 0.238540 O\n0.247075 0.116960 0.518757 O\n0.249847 0.118945 0.017058 O\n0.749043 0.102252 0.845328 O\n0.771945 0.097858 0.344788 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.800349236919415,
"density_atomic": 0.08883390614603254,
"volume": 585.3620791425977,
"volume_molar": 6.779101608005738,
"formula_full": "Na4 Li8 Mn4 P4 C4 O28",
"formula_reduced": "NaLi2MnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -378.26335117,
"energy_per_atom": -7.274295214807693,
"energy_above_hull": null,
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"energy_uncorrected": -352.35535117,
"band_gap": 3.4913,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.243000Z",
"spacegroup": 1
},
{
"id": "mp-721712",
"created_at": "2022-09-04T14:46:01.949525Z",
"structure_string": "Na4 H16 C4 S4 N4 O8\n1.0\n6.944089 6.062999 0.000000\n-6.944089 6.062999 0.000000\n0.000000 2.143277 6.062684\nNa H C S N O\n4 16 4 4 4 8\ndirect\n0.934150 0.065850 0.750000 Na\n0.065850 0.934150 0.250000 Na\n0.199324 0.800676 0.750000 Na\n0.800676 0.199324 0.250000 Na\n0.975343 0.632716 0.164847 H\n0.367284 0.024657 0.335153 H\n0.024657 0.367284 0.835153 H\n0.632716 0.975343 0.664847 H\n0.138351 0.629420 0.188858 H\n0.370580 0.861649 0.311142 H\n0.861649 0.370580 0.811142 H\n0.629420 0.138351 0.688858 H\n0.241158 0.504853 0.604461 H\n0.495147 0.758842 0.895539 H\n0.758842 0.495147 0.395539 H\n0.504853 0.241158 0.104461 H\n0.259590 0.495826 0.843279 H\n0.504174 0.740410 0.656721 H\n0.740410 0.504174 0.156721 H\n0.495826 0.259590 0.343279 H\n0.850286 0.701862 0.705111 C\n0.298138 0.149714 0.794889 C\n0.149714 0.298138 0.294889 C\n0.701862 0.850286 0.205111 C\n0.717108 0.552463 0.757411 S\n0.447537 0.282892 0.742589 S\n0.282892 0.447537 0.242589 S\n0.552463 0.717108 0.257411 S\n0.944920 0.811806 0.669770 N\n0.188194 0.055080 0.830230 N\n0.055080 0.188194 0.330230 N\n0.811806 0.944920 0.169770 N\n0.073852 0.700423 0.140458 O\n0.299577 0.926148 0.359542 O\n0.926148 0.299577 0.859542 O\n0.700423 0.073852 0.640458 O\n0.196928 0.529780 0.743332 O\n0.470220 0.803072 0.756668 O\n0.803072 0.470220 0.256668 O\n0.529780 0.196928 0.243332 O\n",
"nsites": 40,
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"elements": [
"Na",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O-S",
"density": 1.5236260972470501,
"density_atomic": 0.07835420133089181,
"volume": 510.5023000755118,
"volume_molar": 7.685791773396226,
"formula_full": "Na4 H16 C4 S4 N4 O8",
"formula_reduced": "NaH4CSNO2",
"formula_anonymous": "ABCDE2F4",
"energy": -225.27164312,
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"updated_at": "2021-11-28T01:37:21.437000Z",
"spacegroup": 15
},
{
"id": "mp-756734",
"created_at": "2022-09-04T14:46:06.451664Z",
"structure_string": "Na4 Li2 Mn2 P2 C2 O14\n1.0\n0.062763 0.006542 5.176848\n8.898837 -0.187179 0.134908\n-0.142835 6.802836 0.008576\nNa Li Mn P C O\n4 2 2 2 2 14\ndirect\n0.756202 0.086972 0.270536 Na\n0.254578 0.244810 0.984503 Na\n0.746415 0.746391 0.510751 Na\n0.749855 0.747745 0.000640 Na\n0.227467 0.290574 0.451552 Li\n0.235165 0.895260 0.736351 Li\n0.226221 0.644285 0.254455 Mn\n0.785570 0.361134 0.741342 Mn\n0.722251 0.414114 0.248207 P\n0.294745 0.586710 0.748268 P\n0.716351 0.045468 0.752098 C\n0.267506 0.949240 0.264952 C\n0.288758 0.094315 0.266677 O\n0.965319 0.060155 0.758752 O\n0.562614 0.162456 0.732618 O\n0.798629 0.321497 0.057653 O\n0.835891 0.325945 0.423011 O\n0.419592 0.425602 0.266706 O\n0.184610 0.425545 0.728529 O\n0.826114 0.575796 0.249138 O\n0.595544 0.571409 0.746582 O\n0.207142 0.687640 0.576428 O\n0.204028 0.674321 0.939428 O\n0.473127 0.860620 0.262368 O\n0.042279 0.887691 0.264957 O\n0.614025 0.914310 0.763497 O\n",
"nsites": 26,
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"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7871009146027435,
"density_atomic": 0.08301515777522572,
"volume": 313.1958150389639,
"volume_molar": 7.254266475413712,
"formula_full": "Na4 Li2 Mn2 P2 C2 O14",
"formula_reduced": "Na2LiMnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -187.89162858,
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"updated_at": "2021-11-28T01:37:18.797000Z",
"spacegroup": 1
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{
"id": "mp-766026",
"created_at": "2022-09-04T14:42:04.091214Z",
"structure_string": "Rb4 Cu4 Sb8 H8 Se16 O4\n1.0\n4.117042 0.000000 0.000000\n0.000000 11.366358 0.000000\n0.000000 0.000000 21.421831\nRb Cu Sb H Se O\n4 4 8 8 16 4\ndirect\n0.750000 0.153445 0.580807 Rb\n0.250000 0.346555 0.080807 Rb\n0.750000 0.653445 0.919193 Rb\n0.250000 0.846555 0.419193 Rb\n0.750000 0.093735 0.774200 Cu\n0.250000 0.406265 0.274200 Cu\n0.750000 0.593735 0.725800 Cu\n0.250000 0.906265 0.225800 Cu\n0.250000 0.034206 0.918380 Sb\n0.750000 0.137684 0.262099 Sb\n0.250000 0.362316 0.762099 Sb\n0.750000 0.465794 0.418380 Sb\n0.250000 0.534206 0.581620 Sb\n0.750000 0.637684 0.237901 Sb\n0.250000 0.862316 0.737901 Sb\n0.750000 0.965794 0.081620 Sb\n0.566592 0.096179 0.428160 H\n0.933408 0.096179 0.428160 H\n0.066592 0.403821 0.928160 H\n0.433408 0.403821 0.928160 H\n0.566592 0.596179 0.071840 H\n0.933408 0.596179 0.071840 H\n0.066592 0.903821 0.571840 H\n0.433408 0.903821 0.571840 H\n0.250000 0.086010 0.709238 Se\n0.250000 0.074961 0.152087 Se\n0.750000 0.139974 0.000899 Se\n0.250000 0.213939 0.338172 Se\n0.750000 0.286061 0.838172 Se\n0.250000 0.360026 0.500899 Se\n0.750000 0.425039 0.652087 Se\n0.750000 0.413990 0.209238 Se\n0.250000 0.586010 0.790762 Se\n0.250000 0.574961 0.347913 Se\n0.750000 0.639974 0.499101 Se\n0.250000 0.713939 0.161828 Se\n0.750000 0.786061 0.661828 Se\n0.250000 0.860026 0.999101 Se\n0.750000 0.925039 0.847913 Se\n0.750000 0.913990 0.290762 Se\n0.750000 0.059190 0.450107 O\n0.250000 0.440810 0.950107 O\n0.750000 0.559190 0.049893 O\n0.250000 0.940810 0.549893 O\n",
"nsites": 44,
"nelements": 6,
"elements": [
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"Cu",
"Sb",
"H",
"Se",
"O"
],
"chemical_system": "Cu-H-O-Rb-Sb-Se",
"density": 4.8129924296844715,
"density_atomic": 0.04389241326181527,
"volume": 1002.451146569294,
"volume_molar": 13.720231612872,
"formula_full": "Rb4 Cu4 Sb8 H8 Se16 O4",
"formula_reduced": "RbCuSb2H2Se4O",
"formula_anonymous": "ABCD2E2F4",
"energy": -192.72232046,
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"updated_at": "2021-11-28T01:35:40.499000Z",
"spacegroup": 62
},
{
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{
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{
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