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{
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"results": [
{
"id": "mp-770898",
"created_at": "2022-09-04T14:41:16.613109Z",
"structure_string": "Ti3 Nb2 V3 O16\n1.0\n5.992611 0.000000 0.000000\n-2.942432 5.237397 0.000000\n-0.027452 -0.049934 9.419089\nTi Nb V O\n3 2 3 16\ndirect\n0.175560 0.343799 0.780692 Ti\n0.174873 0.831351 0.780939 Ti\n0.344561 0.174646 0.277604 Ti\n0.341004 0.669773 0.500637 Nb\n0.673049 0.340300 0.000867 Nb\n0.662281 0.832183 0.791072 V\n0.830730 0.173845 0.285543 V\n0.837792 0.664927 0.290700 V\n0.173732 0.345839 0.401185 O\n0.041618 0.522299 0.665775 O\n0.317881 0.658830 0.894624 O\n0.005695 0.003947 0.697103 O\n0.000634 0.015312 0.197604 O\n0.174743 0.831001 0.399180 O\n0.467485 0.514307 0.663570 O\n0.465703 0.950647 0.662992 O\n0.343180 0.171095 0.901258 O\n0.661617 0.828447 0.402056 O\n0.520969 0.043231 0.165639 O\n0.514796 0.469596 0.165274 O\n0.663072 0.313285 0.394147 O\n0.829192 0.173678 0.900433 O\n0.949037 0.468989 0.163781 O\n0.830794 0.658470 0.901607 O\n",
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"formula_full": "Ti3 Nb2 V3 O16",
"formula_reduced": "Ti3Nb2V3O16",
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{
"id": "mp-655001",
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"structure_string": "Li6 B2 H12\n1.0\n-5.170580 0.000000 0.000000\n0.523539 5.644694 0.000000\n-0.038336 -0.599437 -5.999774\nLi B H\n6 2 12\ndirect\n0.597694 0.963313 0.777750 Li\n0.616252 0.529207 0.234493 Li\n0.043175 0.710778 0.538913 Li\n0.971064 0.213946 0.485230 Li\n0.263772 0.478073 0.871534 Li\n0.557007 0.997923 0.289789 Li\n0.442188 0.341948 0.529165 B\n0.008622 0.127258 0.995091 B\n0.482219 0.730285 0.040995 H\n0.528925 0.332316 0.721122 H\n0.154799 0.004685 0.881565 H\n0.320205 0.135753 0.492073 H\n0.897260 0.249965 0.875419 H\n0.814076 0.570796 0.763259 H\n0.036154 0.693983 0.202734 H\n0.887437 0.669765 0.839844 H\n0.843650 0.992462 0.076614 H\n0.131113 0.253635 0.144012 H\n0.109787 0.594279 0.242132 H\n0.794602 0.909632 0.498267 H\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.11421297347751927,
"volume": 175.11145530185004,
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"formula_full": "Li6 B2 H12",
"formula_reduced": "Li3BH6",
"formula_anonymous": "AB3C6",
"energy": -69.07675677,
"energy_per_atom": -3.4538378385,
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"updated_at": "2021-11-28T01:35:14.942000Z",
"spacegroup": 1
},
{
"id": "mp-1218061",
"created_at": "2022-09-04T14:41:17.034237Z",
"structure_string": "Ta3 Al1 Cr8\n1.0\n2.432003 -4.212354 0.000000\n2.432003 4.212354 0.000000\n0.000000 0.000000 7.990902\nTa Al Cr\n3 1 8\ndirect\n0.000000 0.000000 0.441285 Ta\n0.000000 0.000000 0.060857 Ta\n0.333333 0.666667 0.936677 Ta\n0.333333 0.666667 0.563378 Al\n0.666667 0.333333 0.499749 Cr\n0.666667 0.333333 0.999090 Cr\n0.835940 0.671881 0.748352 Cr\n0.835940 0.164060 0.748352 Cr\n0.328119 0.164060 0.748352 Cr\n0.496090 0.992181 0.251303 Cr\n0.496090 0.503910 0.251303 Cr\n0.007819 0.503910 0.251303 Cr\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Al",
"Cr"
],
"chemical_system": "Al-Cr-Ta",
"density": 9.998169393883039,
"density_atomic": 0.0732936716111059,
"volume": 163.72491289113816,
"volume_molar": 8.216453927909772,
"formula_full": "Ta3 Al1 Cr8",
"formula_reduced": "Ta3AlCr8",
"formula_anonymous": "AB3C8",
"energy": -117.73284216,
"energy_per_atom": -9.81107018,
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"updated_at": "2021-11-28T01:35:15.083000Z",
"spacegroup": 156
},
{
"id": "mp-1207366",
"created_at": "2022-09-04T14:41:17.060723Z",
"structure_string": "Tb2 Sb3 Pd1\n1.0\n10.272873 0.000000 0.000000\n0.000000 10.272873 0.000000\n0.000000 0.000000 38.469568\nTb Sb Pd\n2 3 1\ndirect\n0.500000 0.500000 0.241620 Tb\n0.500000 0.500000 0.758380 Tb\n0.500000 0.500000 0.689606 Sb\n0.500000 0.500000 0.310394 Sb\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 6,
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"elements": [
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"Sb",
"Pd"
],
"chemical_system": "Pd-Sb-Tb",
"density": 0.3229445596575601,
"density_atomic": 0.0014779171976716365,
"volume": 4059.7673600744442,
"volume_molar": 407.47484158703185,
"formula_full": "Tb2 Sb3 Pd1",
"formula_reduced": "Tb2Sb3Pd",
"formula_anonymous": "AB2C3",
"energy": -12.550528630000002,
"energy_per_atom": -2.091754771666667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:17.471000Z",
"spacegroup": 123
},
{
"id": "mp-1096728",
"created_at": "2022-09-04T14:41:17.070729Z",
"structure_string": "Mn1 Tc2 Mo1\n1.0\n-4.801099 5.267136 7.446003\n4.801099 -5.267136 7.446003\n4.801099 5.267136 -7.446003\nMn Tc Mo\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.267456 0.267456 Tc\n0.000000 0.732544 0.732544 Tc\n0.000000 0.500000 0.500000 Mo\n",
"nsites": 4,
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"elements": [
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"Tc",
"Mo"
],
"chemical_system": "Mn-Mo-Tc",
"density": 0.7647641453518497,
"density_atomic": 0.005310820214178164,
"volume": 753.1793279918044,
"volume_molar": 113.39379826722134,
"formula_full": "Mn1 Tc2 Mo1",
"formula_reduced": "MnTc2Mo",
"formula_anonymous": "ABC2",
"energy": -25.60514658,
"energy_per_atom": -6.401286645,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -25.60514658,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:16.996000Z",
"spacegroup": 71
},
{
"id": "mp-1199870",
"created_at": "2022-09-04T14:41:17.072027Z",
"structure_string": "Ca4 Y6 Si6 O26\n1.0\n0.000000 0.000000 6.912220\n-4.691848 8.226141 0.000000\n-4.751960 -8.159997 0.000000\nCa Y Si O\n4 6 6 26\ndirect\n0.018045 0.664597 0.333497 Ca\n0.518045 0.335403 0.666503 Ca\n0.512993 0.665928 0.334597 Ca\n0.012993 0.334072 0.665403 Ca\n0.767341 0.240066 0.246904 Y\n0.267341 0.759934 0.753096 Y\n0.766613 0.752105 0.995711 Y\n0.266613 0.247895 0.004289 Y\n0.266526 0.993898 0.241004 Y\n0.766526 0.006102 0.758996 Y\n0.766018 0.976833 0.369055 Si\n0.266018 0.023167 0.630945 Si\n0.766148 0.389364 0.022235 Si\n0.266148 0.610636 0.977765 Si\n0.266990 0.368081 0.390626 Si\n0.766990 0.631919 0.609374 Si\n0.267151 0.700333 0.176359 O\n0.767151 0.299667 0.823641 O\n0.763455 0.524494 0.409311 O\n0.263455 0.475506 0.590689 O\n0.763183 0.883833 0.475672 O\n0.263183 0.116167 0.524328 O\n0.766835 0.174919 0.475758 O\n0.266835 0.825081 0.524242 O\n0.762749 0.588887 0.115652 O\n0.262749 0.411113 0.884348 O\n0.267425 0.474551 0.298576 O\n0.767425 0.525449 0.701424 O\n0.952156 0.909709 0.242663 O\n0.452156 0.090291 0.757337 O\n0.581419 0.912058 0.240934 O\n0.081419 0.087942 0.759066 O\n0.952300 0.330883 0.089555 O\n0.452300 0.669117 0.910445 O\n0.582296 0.324661 0.085825 O\n0.082296 0.675339 0.914175 O\n0.452727 0.242267 0.331889 O\n0.952727 0.757733 0.668111 O\n0.081437 0.240853 0.327963 O\n0.581437 0.759147 0.672037 O\n0.766893 0.998327 0.999359 O\n0.266893 0.001673 0.000641 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ca",
"Y",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-Y",
"density": 3.968629515995785,
"density_atomic": 0.07852841254320381,
"volume": 534.8382660466102,
"volume_molar": 7.668741242778609,
"formula_full": "Ca4 Y6 Si6 O26",
"formula_reduced": "Ca2Y3Si3O13",
"formula_anonymous": "A2B3C3D13",
"energy": -356.90262767,
"energy_per_atom": -8.497681611190476,
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"updated_at": "2021-11-28T01:35:18.302000Z",
"spacegroup": 11
},
{
"id": "mp-1227222",
"created_at": "2022-09-04T14:41:16.573226Z",
"structure_string": "Cr23 Ga26 Fe3\n1.0\n6.352924 3.660771 2.625724\n-6.335380 3.661315 2.582706\n0.036021 -7.321865 10.416596\nCr Ga Fe\n23 26 3\ndirect\n0.403480 0.750134 0.403791 Cr\n0.905699 0.249298 0.900783 Cr\n0.738959 0.398002 0.403672 Cr\n0.234860 0.900911 0.900809 Cr\n0.734966 0.728555 0.071438 Cr\n0.232550 0.228147 0.574524 Cr\n0.100413 0.759338 0.100225 Cr\n0.601750 0.260799 0.599792 Cr\n0.755793 0.095781 0.097146 Cr\n0.258801 0.598465 0.596575 Cr\n0.767109 0.767019 0.427954 Cr\n0.270592 0.269381 0.929844 Cr\n0.244275 0.243487 0.244317 Cr\n0.749149 0.746108 0.746019 Cr\n0.016844 0.019009 0.803274 Cr\n0.411019 0.195640 0.410705 Cr\n0.908291 0.694183 0.911484 Cr\n0.305953 0.087727 0.088444 Cr\n0.803886 0.586957 0.588142 Cr\n0.981274 0.979512 0.197763 Cr\n0.482234 0.481780 0.695996 Cr\n0.091423 0.305878 0.089805 Cr\n0.589465 0.803298 0.589663 Cr\n0.272816 0.918642 0.272724 Ga\n0.770819 0.419156 0.772473 Ga\n0.921034 0.274251 0.273348 Ga\n0.421812 0.773802 0.774043 Ga\n0.449985 0.450595 0.097938 Ga\n0.947245 0.948443 0.595118 Ga\n0.231173 0.576718 0.231874 Ga\n0.724646 0.076164 0.730606 Ga\n0.579225 0.233530 0.227157 Ga\n0.079204 0.726850 0.726450 Ga\n0.051412 0.058165 0.403156 Ga\n0.551054 0.558001 0.903295 Ga\n0.057821 0.666407 0.441957 Ga\n0.558301 0.165841 0.942498 Ga\n0.855113 0.633455 0.251391 Ga\n0.363226 0.136859 0.750711 Ga\n0.830927 0.442606 0.057726 Ga\n0.331064 0.943733 0.557275 Ga\n0.447195 0.830894 0.053916 Ga\n0.949544 0.331441 0.553608 Ga\n0.634511 0.858766 0.250402 Ga\n0.137762 0.364961 0.749833 Ga\n0.670205 0.056450 0.444051 Ga\n0.170014 0.557969 0.943732 Ga\n0.996639 0.001309 0.000128 Ga\n0.496787 0.500771 0.497592 Ga\n0.198654 0.413143 0.409879 Fe\n0.697173 0.911989 0.911274 Fe\n0.515855 0.519678 0.303679 Fe\n",
"nsites": 52,
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"Ga",
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],
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"density": 7.26679859417928,
"density_atomic": 0.07164462398833626,
"volume": 725.8046327169725,
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"formula_full": "Cr23 Ga26 Fe3",
"formula_reduced": "Cr23Ga26Fe3",
"formula_anonymous": "A3B23C26",
"energy": -326.52944823,
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"updated_at": "2021-11-28T01:35:15.358000Z",
"spacegroup": 1
},
{
"id": "mp-676341",
"created_at": "2022-09-04T14:41:16.607846Z",
"structure_string": "Na4 U2 F12\n1.0\n5.890558 3.363328 0.000000\n-5.890558 3.363328 0.000000\n0.000000 2.268038 6.570096\nNa U F\n4 2 12\ndirect\n0.916761 0.083239 0.750000 Na\n0.245297 0.754703 0.750000 Na\n0.083239 0.916761 0.250000 Na\n0.754703 0.245297 0.250000 Na\n0.589895 0.410105 0.750000 U\n0.410105 0.589895 0.250000 U\n0.929867 0.766416 0.628810 F\n0.629738 0.146075 0.624537 F\n0.683031 0.530646 0.384298 F\n0.469354 0.316969 0.115702 F\n0.316969 0.469354 0.615702 F\n0.146075 0.629738 0.124537 F\n0.370262 0.853925 0.375463 F\n0.233584 0.070133 0.871190 F\n0.070133 0.233584 0.371190 F\n0.766416 0.929867 0.128810 F\n0.853925 0.370262 0.875463 F\n0.530646 0.683031 0.884298 F\n",
"nsites": 18,
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"elements": [
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"density": 5.077308583400455,
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"volume": 260.33188943399756,
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"formula_full": "Na4 U2 F12",
"formula_reduced": "Na2UF6",
"formula_anonymous": "AB2C6",
"energy": -115.06496086,
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{
"id": "mp-1234027",
"created_at": "2022-09-04T14:41:16.625318Z",
"structure_string": "Ca1 Ho2 Cu1 Si4 O12\n1.0\n5.212225 -0.063621 0.438050\n1.397366 6.625851 3.281867\n0.010509 0.251828 7.965120\nCa Ho Cu Si O\n1 2 1 4 12\ndirect\n0.500000 0.000000 0.000000 Ca\n0.008441 0.784474 0.426518 Ho\n0.991559 0.215526 0.573482 Ho\n0.000000 0.000000 0.000000 Cu\n0.588797 0.571122 0.229572 Si\n0.411203 0.428878 0.770428 Si\n0.424650 0.195902 0.236211 Si\n0.575350 0.804098 0.763789 Si\n0.338900 0.732774 0.247082 O\n0.661100 0.267226 0.752918 O\n0.348199 0.330323 0.003277 O\n0.651801 0.669677 0.996723 O\n0.158262 0.451697 0.651025 O\n0.841738 0.548303 0.348975 O\n0.332766 0.987889 0.748775 O\n0.667234 0.012111 0.251225 O\n0.522993 0.341134 0.311292 O\n0.477007 0.658866 0.688708 O\n0.171294 0.109433 0.353692 O\n0.828706 0.890567 0.646308 O\n",
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{
"id": "mp-761275",
"created_at": "2022-09-04T14:41:16.654715Z",
"structure_string": "Li2 V2 F10\n1.0\n3.197854 4.226887 0.000000\n-3.197854 4.226887 0.000000\n0.000000 3.451482 6.782762\nLi V F\n2 2 10\ndirect\n0.480320 0.519680 0.750000 Li\n0.519680 0.480320 0.250000 Li\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.270620 0.697144 0.958069 F\n0.302856 0.729380 0.541931 F\n0.788182 0.728251 0.625567 F\n0.923974 0.076026 0.750000 F\n0.271749 0.211818 0.874433 F\n0.728251 0.788182 0.125567 F\n0.076026 0.923974 0.250000 F\n0.211818 0.271749 0.374433 F\n0.697144 0.270620 0.458069 F\n0.729380 0.302856 0.041931 F\n",
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}