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{
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"results": [
{
"id": "mp-1222224",
"created_at": "2022-09-04T14:48:14.454160Z",
"structure_string": "Mg1 Ti1 Nb2 Pb4 O12\n1.0\n5.779010 0.000000 0.000000\n0.000000 5.876676 0.000000\n0.000000 0.000000 8.038076\nMg Ti Nb Pb O\n1 1 2 4 12\ndirect\n0.000000 0.491636 0.000000 Mg\n0.500000 0.015222 0.500000 Ti\n0.500000 0.986587 0.000000 Nb\n0.000000 0.513832 0.500000 Nb\n0.000000 0.041622 0.757968 Pb\n0.500000 0.532640 0.768031 Pb\n0.000000 0.041622 0.242032 Pb\n0.500000 0.532640 0.231969 Pb\n0.000000 0.444468 0.740572 O\n0.500000 0.963080 0.745479 O\n0.000000 0.444468 0.259428 O\n0.500000 0.963080 0.254521 O\n0.731567 0.718595 0.000000 O\n0.248286 0.210097 0.000000 O\n0.745604 0.717380 0.500000 O\n0.251818 0.209433 0.500000 O\n0.268433 0.718595 0.000000 O\n0.751714 0.210097 0.000000 O\n0.254396 0.717380 0.500000 O\n0.748182 0.209433 0.500000 O\n",
"nsites": 20,
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"elements": [
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"O"
],
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"density": 7.7786960642558665,
"density_atomic": 0.0732643488745537,
"volume": 272.9840680662411,
"volume_molar": 8.219742415661624,
"formula_full": "Mg1 Ti1 Nb2 Pb4 O12",
"formula_reduced": "MgTiNb2(PbO3)4",
"formula_anonymous": "ABC2D4E12",
"energy": -154.24926417,
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"band_gap": 2.4839,
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"total_magnetization": 6.41e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:48.316000Z",
"spacegroup": 25
},
{
"id": "mp-686836",
"created_at": "2022-09-04T14:46:09.766814Z",
"structure_string": "Mg2 Ti2 Nb4 Pb8 O24\n1.0\n-8.059597 0.000000 0.000000\n-0.021426 -8.301896 0.000000\n4.018706 4.002437 8.211855\nMg Ti Nb Pb O\n2 2 4 8 24\ndirect\n0.388656 0.889646 0.262006 Mg\n0.136571 0.138399 0.758289 Mg\n0.879265 0.375710 0.252189 Ti\n0.631250 0.627741 0.757042 Ti\n0.382545 0.391618 0.258349 Nb\n0.885758 0.878498 0.256765 Nb\n0.129974 0.643783 0.754084 Nb\n0.637671 0.128184 0.759959 Nb\n0.018496 0.974796 0.998222 Pb\n0.000371 0.480408 0.980757 Pb\n0.483388 0.975791 0.995393 Pb\n0.485774 0.482413 0.981201 Pb\n0.738342 0.732182 0.485562 Pb\n0.753415 0.221589 0.487915 Pb\n0.251528 0.734631 0.489973 Pb\n0.241287 0.220945 0.490031 Pb\n0.273202 0.291979 0.027667 O\n0.265326 0.790268 0.011283 O\n0.408473 0.655920 0.294002 O\n0.403469 0.172983 0.283876 O\n0.653657 0.417884 0.282612 O\n0.649345 0.920698 0.270994 O\n0.892107 0.178164 0.784147 O\n0.891638 0.661167 0.773160 O\n0.773839 0.295077 0.029083 O\n0.768985 0.790522 0.017417 O\n0.020142 0.537472 0.516897 O\n0.896370 0.658080 0.273792 O\n0.012711 0.039125 0.505792 O\n0.149573 0.898031 0.773958 O\n0.894129 0.167440 0.270875 O\n0.151167 0.420414 0.781729 O\n0.146443 0.418191 0.281405 O\n0.137155 0.921349 0.268877 O\n0.408055 0.178294 0.783748 O\n0.399622 0.660233 0.772579 O\n0.527386 0.543335 0.532423 O\n0.645859 0.908136 0.773584 O\n0.522942 0.042146 0.528413 O\n0.650918 0.421157 0.783549 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Ti",
"Nb",
"Pb",
"O"
],
"chemical_system": "Mg-Nb-O-Pb-Ti",
"density": 7.729336456112812,
"density_atomic": 0.07279945096346017,
"volume": 549.4546932788954,
"volume_molar": 8.272233760420335,
"formula_full": "Mg2 Ti2 Nb4 Pb8 O24",
"formula_reduced": "MgTiNb2(PbO3)4",
"formula_anonymous": "ABC2D4E12",
"energy": -308.57825468,
"energy_per_atom": -7.7144563669999995,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -292.09025468,
"band_gap": 2.3790000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028839,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.985000Z",
"spacegroup": 1
},
{
"id": "mp-1220125",
"created_at": "2022-09-04T14:46:16.368791Z",
"structure_string": "Rb12 Mg4 Nb20 O60\n1.0\n6.639277 0.000000 0.000000\n0.000000 11.715738 0.000000\n0.000000 0.000000 19.658076\nRb Mg Nb O\n12 4 20 60\ndirect\n0.296277 0.418626 0.447594 Rb\n0.291310 0.073766 0.441575 Rb\n0.290793 0.757079 0.443453 Rb\n0.791310 0.426234 0.558425 Rb\n0.796277 0.081374 0.552406 Rb\n0.790793 0.742921 0.556547 Rb\n0.708690 0.573766 0.058425 Rb\n0.709207 0.257079 0.056547 Rb\n0.703723 0.918626 0.052406 Rb\n0.203723 0.581374 0.947594 Rb\n0.209207 0.242921 0.943453 Rb\n0.208690 0.926234 0.941575 Rb\n0.804563 0.416492 0.214733 Mg\n0.304563 0.083508 0.785267 Mg\n0.195437 0.916492 0.285267 Mg\n0.695437 0.583508 0.714733 Mg\n0.269855 0.416575 0.135040 Nb\n0.262133 0.081287 0.143349 Nb\n0.262233 0.752009 0.142947 Nb\n0.762133 0.418713 0.856651 Nb\n0.769855 0.083425 0.864960 Nb\n0.762233 0.747991 0.857053 Nb\n0.737867 0.581287 0.356651 Nb\n0.737767 0.252009 0.357053 Nb\n0.730145 0.916575 0.364960 Nb\n0.230145 0.583425 0.635040 Nb\n0.237767 0.247991 0.642947 Nb\n0.237867 0.918713 0.643349 Nb\n0.811387 0.083637 0.220761 Nb\n0.811628 0.749821 0.220544 Nb\n0.311387 0.416363 0.779239 Nb\n0.311628 0.750179 0.779456 Nb\n0.188613 0.583637 0.279239 Nb\n0.188372 0.249821 0.279456 Nb\n0.688372 0.250179 0.720544 Nb\n0.688613 0.916363 0.720761 Nb\n0.340893 0.417631 0.045107 O\n0.332367 0.083528 0.054729 O\n0.332181 0.749116 0.053997 O\n0.832367 0.416472 0.945271 O\n0.840893 0.082369 0.954893 O\n0.832181 0.750884 0.946003 O\n0.667633 0.583528 0.445271 O\n0.667819 0.249116 0.446003 O\n0.659107 0.917631 0.454893 O\n0.159107 0.582369 0.545107 O\n0.167819 0.250884 0.553997 O\n0.167633 0.916472 0.554729 O\n0.978079 0.417092 0.130790 O\n0.959429 0.080664 0.134868 O\n0.959376 0.752546 0.134301 O\n0.459429 0.419336 0.865132 O\n0.478079 0.082908 0.869210 O\n0.459376 0.747454 0.865699 O\n0.040571 0.580664 0.365132 O\n0.040624 0.252546 0.365699 O\n0.021921 0.917092 0.369210 O\n0.521921 0.582908 0.630790 O\n0.540624 0.247454 0.634301 O\n0.540571 0.919336 0.634868 O\n0.148859 0.416659 0.260719 O\n0.143717 0.087444 0.258223 O\n0.143532 0.745966 0.257841 O\n0.643717 0.412556 0.741777 O\n0.648859 0.083341 0.739281 O\n0.643532 0.754034 0.742159 O\n0.856283 0.587444 0.241777 O\n0.856468 0.245966 0.242159 O\n0.851141 0.916659 0.239281 O\n0.351141 0.583341 0.760719 O\n0.356468 0.254034 0.757841 O\n0.356283 0.912556 0.758223 O\n0.737008 0.416453 0.331571 O\n0.746833 0.087513 0.328511 O\n0.746952 0.745993 0.328258 O\n0.246833 0.412487 0.671489 O\n0.237008 0.083547 0.668429 O\n0.246952 0.754007 0.671742 O\n0.253167 0.587513 0.171489 O\n0.253048 0.245993 0.171742 O\n0.262992 0.916453 0.168429 O\n0.762992 0.583547 0.831571 O\n0.753048 0.254007 0.828258 O\n0.753167 0.912487 0.828511 O\n0.532062 0.416988 0.175857 O\n0.558702 0.083834 0.180228 O\n0.558832 0.749383 0.179957 O\n0.058702 0.416166 0.819772 O\n0.032062 0.083012 0.824143 O\n0.058832 0.750617 0.820043 O\n0.441298 0.583834 0.319772 O\n0.441168 0.249383 0.320043 O\n0.467938 0.916988 0.324143 O\n0.967938 0.583012 0.675857 O\n0.941168 0.250617 0.679957 O\n0.941298 0.916166 0.680228 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Nb",
"O"
],
"chemical_system": "Mg-Nb-O-Rb",
"density": 4.279724769048465,
"density_atomic": 0.06278267038127996,
"volume": 1529.0843702090203,
"volume_molar": 9.592043032619449,
"formula_full": "Rb12 Mg4 Nb20 O60",
"formula_reduced": "Rb3MgNb5O15",
"formula_anonymous": "AB3C5D15",
"energy": -796.50569709,
"energy_per_atom": -8.2969343446875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -755.28569709,
"band_gap": 2.0066,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031061,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.216000Z",
"spacegroup": 19
},
{
"id": "mp-1234014",
"created_at": "2022-09-04T14:46:53.328396Z",
"structure_string": "Rb2 Mg1 Nb2 Te2 O12\n1.0\n-5.411352 0.150158 -5.357700\n5.386542 -5.386542 0.176888\n-5.261194 -5.261194 0.000000\nRb Mg Nb Te O\n2 1 2 2 12\ndirect\n0.853566 0.333975 0.323217 Rb\n0.146434 0.666025 0.676783 Rb\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Nb\n0.500000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.811875 0.879105 0.344063 O\n0.612562 0.311645 0.943719 O\n0.247341 0.933710 0.933926 O\n0.253355 0.331247 0.327900 O\n0.253355 0.331247 0.918745 O\n0.247341 0.933710 0.318733 O\n0.188125 0.120895 0.655937 O\n0.387438 0.688355 0.056281 O\n0.752659 0.066290 0.066074 O\n0.746645 0.668753 0.672100 O\n0.746645 0.668753 0.081255 O\n0.752659 0.066290 0.681267 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
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"Mg",
"Nb",
"Te",
"O"
],
"chemical_system": "Mg-Nb-O-Rb-Te",
"density": 4.607567601475752,
"density_atomic": 0.06365269386470057,
"volume": 298.49482946293176,
"volume_molar": 9.46093620609458,
"formula_full": "Rb2 Mg1 Nb2 Te2 O12",
"formula_reduced": "Rb2MgNb2(TeO6)2",
"formula_anonymous": "AB2C2D2E12",
"energy": -130.34102203,
"energy_per_atom": -6.860053791052632,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.959000Z",
"spacegroup": 12
},
{
"id": "mp-1233302",
"created_at": "2022-09-04T14:42:42.498105Z",
"structure_string": "Rb2 Mg1 Nb2 Te2 O12\n1.0\n-5.198705 -0.257599 -5.403373\n4.941106 -4.941106 0.000000\n-5.927486 -5.927486 0.466703\nRb Mg Nb Te O\n2 1 2 2 12\ndirect\n0.776754 0.388377 0.355075 Rb\n0.149739 0.574869 0.760015 Rb\n0.455621 0.727810 0.285403 Mg\n0.525359 0.514660 0.928274 Nb\n0.525359 0.010699 0.928274 Nb\n0.137166 0.068583 0.498047 Te\n0.991122 0.995561 0.986201 Te\n0.774998 0.887498 0.249222 O\n0.539007 0.269504 0.009959 O\n0.190789 0.893080 0.988206 O\n0.326093 0.387632 0.385626 O\n0.190789 0.297709 0.988206 O\n0.326093 0.938461 0.385626 O\n0.206927 0.103464 0.698726 O\n0.392131 0.696065 0.070950 O\n0.804422 0.099558 0.957583 O\n0.682677 0.606071 0.677031 O\n0.804422 0.704864 0.957583 O\n0.682677 0.076606 0.677031 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Mg-Nb-O-Rb-Te",
"density": 4.179155692454611,
"density_atomic": 0.057734262611693996,
"volume": 329.0940100471912,
"volume_molar": 10.430791851458105,
"formula_full": "Rb2 Mg1 Nb2 Te2 O12",
"formula_reduced": "Rb2MgNb2(TeO6)2",
"formula_anonymous": "AB2C2D2E12",
"energy": -133.14761748,
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"energy_uncorrected": -124.90361748,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.853000Z",
"spacegroup": 8
},
{
"id": "mp-1233161",
"created_at": "2022-09-04T14:41:58.298027Z",
"structure_string": "Rb2 Mg1 Nb2 Te2 O12\n1.0\n-5.556113 -0.437496 -5.726113\n5.211258 -5.373023 -0.097781\n-5.550177 -5.705057 -0.446953\nRb Mg Nb Te O\n2 1 2 2 12\ndirect\n0.704290 0.357037 0.393607 Rb\n0.120353 0.542612 0.595337 Rb\n0.480266 0.783805 0.745701 Mg\n0.486747 0.494630 0.998229 Nb\n0.542082 0.022505 0.047761 Nb\n0.994764 0.003586 0.516628 Te\n0.015676 0.926835 0.957330 Te\n0.802906 0.889573 0.431460 O\n0.570560 0.283405 0.938982 O\n0.232742 0.834500 0.818892 O\n0.207274 0.297586 0.317346 O\n0.352931 0.468937 0.865689 O\n0.235615 0.940863 0.330810 O\n0.131134 0.092989 0.670307 O\n0.405324 0.724020 0.076794 O\n0.749888 0.099125 0.099821 O\n0.814322 0.717530 0.721851 O\n0.725169 0.657438 0.098766 O\n0.749384 0.068381 0.717282 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Rb",
"Mg",
"Nb",
"Te",
"O"
],
"chemical_system": "Mg-Nb-O-Rb-Te",
"density": 4.174004638364726,
"density_atomic": 0.057663101752554576,
"volume": 329.50013826056914,
"volume_molar": 10.443664279182153,
"formula_full": "Rb2 Mg1 Nb2 Te2 O12",
"formula_reduced": "Rb2MgNb2(TeO6)2",
"formula_anonymous": "AB2C2D2E12",
"energy": -133.4340192,
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"energy_above_hull": null,
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"energy_uncorrected": -125.1900192,
"band_gap": 2.3688,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.567000Z",
"spacegroup": 1
},
{
"id": "mp-1233690",
"created_at": "2022-09-04T14:46:06.613995Z",
"structure_string": "Rb2 Mg1 Nb2 Te2 O12\n1.0\n-5.167874 -0.033222 -5.308238\n5.134652 -5.134652 0.000000\n-5.327268 -5.327268 0.119165\nRb Mg Nb Te O\n2 1 2 2 12\ndirect\n0.670688 0.335344 0.491165 Rb\n0.329312 0.664656 0.508835 Rb\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.000000 Nb\n0.500000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.851610 0.925805 0.331384 O\n0.542209 0.271105 0.899922 O\n0.227628 0.840124 0.943521 O\n0.237928 0.306919 0.314104 O\n0.227628 0.387504 0.943521 O\n0.237928 0.931009 0.314104 O\n0.148390 0.074195 0.668616 O\n0.457791 0.728895 0.100078 O\n0.772372 0.159876 0.056479 O\n0.762072 0.693081 0.685896 O\n0.772372 0.612496 0.056479 O\n0.762072 0.068991 0.685896 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Rb",
"Mg",
"Nb",
"Te",
"O"
],
"chemical_system": "Mg-Nb-O-Rb-Te",
"density": 4.684671861713181,
"density_atomic": 0.06471787495308771,
"volume": 293.5819511035027,
"volume_molar": 9.305220179688055,
"formula_full": "Rb2 Mg1 Nb2 Te2 O12",
"formula_reduced": "Rb2MgNb2(TeO6)2",
"formula_anonymous": "AB2C2D2E12",
"energy": -131.57416753,
"energy_per_atom": -6.924956185789474,
"energy_above_hull": null,
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"energy_uncorrected": -123.33016753,
"band_gap": 1.3791000000000002,
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"updated_at": "2021-11-28T01:37:22.947000Z",
"spacegroup": 12
},
{
"id": "mp-1233543",
"created_at": "2022-09-04T14:39:45.463171Z",
"structure_string": "Rb2 Mg1 Nb2 Te2 O12\n1.0\n-5.022848 0.390009 -5.563856\n5.386843 -5.474747 0.022864\n-5.740775 -5.840172 1.112449\nRb Mg Nb Te O\n2 1 2 2 12\ndirect\n0.903709 0.410781 0.218047 Rb\n0.258142 0.585286 0.665594 Rb\n0.227275 0.112563 0.264513 Mg\n0.498842 0.502175 0.014586 Nb\n0.478427 0.974827 0.013516 Nb\n0.862765 0.937754 0.620313 Te\n0.006865 0.013672 0.992635 Te\n0.940845 0.981742 0.237343 O\n0.556504 0.283109 0.004601 O\n0.228435 0.938623 0.945565 O\n0.327852 0.402270 0.258549 O\n0.228373 0.310334 0.942807 O\n0.327572 0.924718 0.256890 O\n0.078589 0.051339 0.731206 O\n0.391465 0.696979 0.004299 O\n0.783633 0.081029 0.012895 O\n0.677707 0.651217 0.717599 O\n0.786581 0.719777 0.019784 O\n0.677490 0.037876 0.708887 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Rb",
"Mg",
"Nb",
"Te",
"O"
],
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{
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],
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{
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{
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{
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"structure_string": "Mg4 Nb4 Sb2 O16\n1.0\n5.368702 -0.045824 -0.207527\n0.001851 5.719592 -1.763473\n-0.351079 0.144713 10.649220\nMg Nb Sb O\n4 4 2 16\ndirect\n0.761030 0.420433 0.542385 Mg\n0.739306 0.878023 0.455478 Mg\n0.239579 0.576419 0.455517 Mg\n0.259648 0.119222 0.543010 Mg\n0.732225 0.287874 0.246954 Nb\n0.770500 0.043652 0.751660 Nb\n0.267777 0.710994 0.749986 Nb\n0.233880 0.959707 0.247303 Nb\n0.749735 0.676226 0.999823 Sb\n0.254470 0.331556 0.999237 Sb\n0.028180 0.165060 0.155752 O\n0.474457 0.009331 0.841144 O\n0.971297 0.833815 0.842857 O\n0.532810 0.983486 0.155056 O\n0.611170 0.456367 0.115379 O\n0.889394 0.339442 0.877536 O\n0.389976 0.542415 0.882974 O\n0.111054 0.658122 0.116548 O\n0.439174 0.290303 0.371286 O\n0.057776 0.916299 0.623957 O\n0.367788 0.835180 0.392373 O\n0.131083 0.440931 0.605698 O\n0.629476 0.162340 0.605312 O\n0.868344 0.555769 0.391808 O\n0.939320 0.081586 0.373237 O\n0.557134 0.704371 0.623664 O\n",
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],
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}