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{
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"results": [
{
"id": "mp-1522631",
"created_at": "2022-09-04T14:41:06.889697Z",
"structure_string": "K1 Tb1 Nd1 Sb1 O6\n1.0\n0.000000 -4.186147 -4.186147\n4.186147 0.000000 -4.186147\n4.186147 -4.186147 0.000000\nK Tb Nd Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Tb\n0.250000 0.250000 0.250000 Nd\n0.000000 0.000000 0.000000 Sb\n0.762998 0.237002 0.237002 O\n0.237002 0.762998 0.762998 O\n0.762998 0.237002 0.762998 O\n0.237002 0.762998 0.237002 O\n0.762998 0.762998 0.237002 O\n0.237002 0.237002 0.762998 O\n",
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],
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"density_atomic": 0.0681595288458297,
"volume": 146.71462918441,
"volume_molar": 8.835361484997211,
"formula_full": "K1 Tb1 Nd1 Sb1 O6",
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},
{
"id": "mp-1233636",
"created_at": "2022-09-04T14:41:09.785172Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.314331 0.623539 -1.043143\n-0.780281 7.673504 -2.720983\n0.216016 -0.092669 9.868805\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.145743 0.736383 0.031729 Sr\n0.856547 0.243556 0.998109 Sr\n0.089299 0.723900 0.700864 Mg\n0.985194 0.269796 0.582686 Zn\n0.914078 0.659929 0.363537 Zn\n0.524863 0.855060 0.481951 Sn\n0.387045 0.208225 0.464750 Sn\n0.390154 0.451481 0.246387 P\n0.636935 0.548854 0.775420 P\n0.759487 0.963754 0.241163 P\n0.251556 0.044053 0.771876 P\n0.767463 0.511805 0.911364 O\n0.671787 0.464607 0.242428 O\n0.776479 0.694187 0.754697 O\n0.039937 0.172184 0.742839 O\n0.355730 0.591840 0.780249 O\n0.248127 0.876563 0.624782 O\n0.762721 0.125795 0.388751 O\n0.161960 0.963002 0.876120 O\n0.332680 0.284113 0.275271 O\n0.821820 0.013654 0.116220 O\n0.228222 0.455589 0.104882 O\n0.303104 0.612150 0.378093 O\n0.655947 0.384070 0.629342 O\n0.504346 0.878531 0.215402 O\n0.969899 0.830802 0.268936 O\n0.506496 0.121299 0.813403 O\n",
"nsites": 27,
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"elements": [
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],
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"density": 3.864596171784054,
"density_atomic": 0.06630745583789364,
"volume": 407.1940275616778,
"volume_molar": 9.082147224473124,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -185.65826763,
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"energy_uncorrected": -174.66626763,
"band_gap": 0.9307000000000004,
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"updated_at": "2021-11-28T01:35:20.974000Z",
"spacegroup": 1
},
{
"id": "mp-1210812",
"created_at": "2022-09-04T14:41:03.819531Z",
"structure_string": "Mn8 Zn6 H20 C4 O32\n1.0\n2.829886 7.691104 0.000000\n-2.829886 7.691104 0.000000\n0.000000 1.763840 16.601553\nMn Zn H C O\n8 6 20 4 32\ndirect\n0.470849 0.963167 0.910143 Mn\n0.529151 0.036833 0.089857 Mn\n0.036833 0.529151 0.589857 Mn\n0.963167 0.470849 0.410143 Mn\n0.564548 0.041786 0.684513 Mn\n0.435452 0.958214 0.315487 Mn\n0.958214 0.435452 0.815487 Mn\n0.041786 0.564548 0.184513 Mn\n0.383604 0.890210 0.538504 Zn\n0.616396 0.109790 0.461496 Zn\n0.109790 0.616396 0.961496 Zn\n0.890210 0.383604 0.038504 Zn\n0.778174 0.221826 0.750000 Zn\n0.221826 0.778174 0.250000 Zn\n0.208926 0.974626 0.784420 H\n0.791074 0.025374 0.215580 H\n0.025374 0.791074 0.715580 H\n0.974626 0.208926 0.284420 H\n0.204429 0.116076 0.665772 H\n0.795571 0.883924 0.334228 H\n0.883924 0.795571 0.834228 H\n0.116076 0.204429 0.165772 H\n0.902751 0.937716 0.569467 H\n0.097249 0.062284 0.430533 H\n0.062284 0.097249 0.930533 H\n0.937716 0.902751 0.069467 H\n0.535829 0.216081 0.942314 H\n0.464171 0.783919 0.057686 H\n0.783919 0.464171 0.557686 H\n0.216081 0.535829 0.442314 H\n0.378653 0.294393 0.813852 H\n0.621347 0.705607 0.186148 H\n0.705607 0.621347 0.686148 H\n0.294393 0.378653 0.313852 H\n0.395352 0.558594 0.626894 C\n0.604648 0.441406 0.373106 C\n0.441406 0.604648 0.873106 C\n0.558594 0.395352 0.126894 C\n0.285418 0.121995 0.618058 O\n0.714582 0.878005 0.381942 O\n0.878005 0.714582 0.881942 O\n0.121995 0.285418 0.118058 O\n0.783834 0.937625 0.565882 O\n0.216166 0.062375 0.434118 O\n0.062375 0.216166 0.934118 O\n0.937625 0.783834 0.065882 O\n0.536903 0.400959 0.845628 O\n0.463097 0.599041 0.154372 O\n0.599041 0.463097 0.654372 O\n0.400959 0.536903 0.345628 O\n0.261256 0.752725 0.577330 O\n0.738744 0.247275 0.422670 O\n0.247275 0.738744 0.922670 O\n0.752725 0.261256 0.077330 O\n0.356778 0.198819 0.800116 O\n0.643223 0.801181 0.199884 O\n0.801181 0.643223 0.699884 O\n0.198819 0.356777 0.300116 O\n0.535426 0.677534 0.850011 O\n0.464574 0.322466 0.149989 O\n0.322466 0.464574 0.649989 O\n0.677534 0.535426 0.350011 O\n0.588691 0.760814 0.027192 O\n0.411309 0.239186 0.972808 O\n0.239186 0.411309 0.472808 O\n0.760814 0.588691 0.527192 O\n0.865790 0.926492 0.745067 O\n0.134210 0.073508 0.254933 O\n0.073508 0.134210 0.754933 O\n0.926492 0.865790 0.245067 O\n",
"nsites": 70,
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"elements": [
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"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mn-O-Zn",
"density": 3.2448210421391592,
"density_atomic": 0.09686384482285848,
"volume": 722.6638600606219,
"volume_molar": 6.217119267785725,
"formula_full": "Mn8 Zn6 H20 C4 O32",
"formula_reduced": "Mn4Zn3H10(CO8)2",
"formula_anonymous": "A2B3C4D10E16",
"energy": -459.869722,
"energy_per_atom": -6.569567457142857,
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"updated_at": "2021-11-28T01:35:13.623000Z",
"spacegroup": 15
},
{
"id": "mp-1519688",
"created_at": "2022-09-04T14:41:03.798112Z",
"structure_string": "Ba1 Ca1 Nd1 Nb1 O6\n1.0\n0.000000 -4.318595 -4.318595\n4.318595 -0.000000 -4.318595\n4.318595 -4.318595 -0.000000\nBa Ca Nd Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Nb\n0.767114 0.232886 0.232886 O\n0.232886 0.767114 0.767114 O\n0.767114 0.232886 0.767114 O\n0.232886 0.767114 0.232886 O\n0.767114 0.767114 0.232886 O\n0.232886 0.232886 0.767114 O\n",
"nsites": 10,
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"elements": [
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"Nd",
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"O"
],
"chemical_system": "Ba-Ca-Nb-Nd-O",
"density": 5.262956280987621,
"density_atomic": 0.06207869396944294,
"volume": 161.085863129181,
"volume_molar": 9.70081742210022,
"formula_full": "Ba1 Ca1 Nd1 Nb1 O6",
"formula_reduced": "BaCaNdNbO6",
"formula_anonymous": "ABCDE6",
"energy": -80.84633554999999,
"energy_per_atom": -8.084633555,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:13.499000Z",
"spacegroup": 216
},
{
"id": "mp-22554",
"created_at": "2022-09-04T14:41:03.776017Z",
"structure_string": "Mn2 S2 O8\n1.0\n4.890295 -0.019347 -0.000005\n-1.975520 4.473553 0.000006\n-0.000007 0.000006 6.943605\nMn S O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.999999 0.999999 0.500000 Mn\n0.649144 0.350856 0.250000 S\n0.350856 0.649144 0.750000 S\n0.228490 0.310896 0.750000 O\n0.771510 0.689104 0.250000 O\n0.310896 0.228490 0.250000 O\n0.689104 0.771510 0.750000 O\n0.252608 0.747392 0.927169 O\n0.747393 0.252608 0.427169 O\n0.747392 0.252608 0.072831 O\n0.252607 0.747393 0.572831 O\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Mn-O-S",
"density": 3.307079571599992,
"density_atomic": 0.07913488856254128,
"volume": 151.63981674803588,
"volume_molar": 7.609969343977313,
"formula_full": "Mn2 S2 O8",
"formula_reduced": "MnSO4",
"formula_anonymous": "ABC4",
"energy": -90.71466726,
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"updated_at": "2021-11-28T01:35:09.042000Z",
"spacegroup": 63
},
{
"id": "mp-1233680",
"created_at": "2022-09-04T14:41:04.005628Z",
"structure_string": "Rb2 Ca1 Nb2 Te2 O12\n1.0\n-5.264957 0.006851 -5.266089\n5.271808 -5.271808 0.000000\n-5.376353 -5.376353 0.110421\nRb Ca Nb Te O\n2 1 2 2 12\ndirect\n0.652369 0.326184 0.530059 Rb\n0.347631 0.673816 0.469941 Rb\n0.000000 0.500000 0.000000 Ca\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\n0.846089 0.923044 0.342423 O\n0.626796 0.313398 0.920617 O\n0.253806 0.901964 0.917342 O\n0.236621 0.303410 0.307492 O\n0.253806 0.351842 0.917342 O\n0.236621 0.933210 0.307492 O\n0.153911 0.076956 0.657577 O\n0.373204 0.686602 0.079383 O\n0.746194 0.098036 0.082658 O\n0.763379 0.696590 0.692508 O\n0.746194 0.648158 0.082658 O\n0.763379 0.066790 0.692508 O\n",
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"elements": [
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],
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"density": 4.647350830999197,
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"volume": 301.5754220211481,
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"formula_full": "Rb2 Ca1 Nb2 Te2 O12",
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{
"id": "mp-755348",
"created_at": "2022-09-04T14:41:06.604390Z",
"structure_string": "Li4 Ti2 Ni4 O10\n1.0\n-2.901734 3.362178 2.366496\n1.450753 2.593244 -7.256288\n-2.995780 -3.353105 -2.360152\nLi Ti Ni O\n4 2 4 10\ndirect\n0.097357 0.194705 0.499994 Li\n0.202640 0.405288 0.000008 Li\n0.900924 0.801878 0.499995 Li\n0.399076 0.798121 0.000006 Li\n0.296341 0.592708 0.500000 Ti\n0.003653 0.007281 0.999999 Ti\n0.601329 0.202639 0.000014 Ni\n0.497693 0.995316 0.500002 Ni\n0.698696 0.397407 0.499986 Ni\n0.802293 0.604668 0.999998 Ni\n0.650006 0.799992 0.749985 O\n0.149986 0.799992 0.250014 O\n0.847230 0.187424 0.756892 O\n0.452786 0.412580 0.743101 O\n0.959794 0.412574 0.256926 O\n0.340194 0.187432 0.243080 O\n0.059467 0.596503 0.733424 O\n0.537035 0.596508 0.266579 O\n0.240556 0.003493 0.766610 O\n0.762940 0.003489 0.233389 O\n",
"nsites": 20,
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"elements": [
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"volume": 179.83513806110685,
"volume_molar": 5.414962574990095,
"formula_full": "Li4 Ti2 Ni4 O10",
"formula_reduced": "Li2TiNi2O5",
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"spacegroup": 15
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{
"id": "mp-1228792",
"created_at": "2022-09-04T14:41:06.711823Z",
"structure_string": "As4 P4 Pt4\n1.0\n5.910585 0.000000 0.000000\n0.000000 5.910585 0.000000\n0.000000 0.000000 5.910585\nAs P Pt\n4 4 4\ndirect\n0.112857 0.887143 0.387143 As\n0.887143 0.387143 0.112857 As\n0.387143 0.112857 0.887143 As\n0.612857 0.612857 0.612857 As\n0.885396 0.114604 0.614604 P\n0.114604 0.614604 0.885396 P\n0.614604 0.885396 0.114604 P\n0.385396 0.385396 0.385396 P\n0.490859 0.509141 0.009141 Pt\n0.509141 0.009141 0.490859 Pt\n0.009141 0.490859 0.509141 Pt\n0.990859 0.990859 0.990859 Pt\n",
"nsites": 12,
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"elements": [
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],
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"density": 9.681762037872932,
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"volume": 206.4863758833495,
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"formula_full": "As4 P4 Pt4",
"formula_reduced": "AsPPt",
"formula_anonymous": "ABC",
"energy": -71.57002727,
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"spacegroup": 198
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{
"id": "mp-24422",
"created_at": "2022-09-04T14:41:09.880577Z",
"structure_string": "Ca2 H2 Br2\n1.0\n3.849445 0.000000 0.000000\n0.000000 3.849445 0.000000\n0.000000 0.000000 8.338185\nCa H Br\n2 2 2\ndirect\n0.000000 0.500000 0.155919 Ca\n0.500000 0.000000 0.844081 Ca\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n0.000000 0.500000 0.680641 Br\n0.500000 0.000000 0.319359 Br\n",
"nsites": 6,
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"elements": [
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],
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"volume": 123.55711649727192,
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{
"id": "mp-1030825",
"created_at": "2022-09-04T14:41:09.746241Z",
"structure_string": "Mg6 Cd1 Si1 O8\n1.0\n8.797022 -0.000000 0.000000\n0.000000 4.410109 0.000000\n0.000000 0.000000 4.410109\nMg Cd Si O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.258876 -0.000000 0.500000 Mg\n0.741124 0.000000 0.500000 Mg\n0.258876 0.500000 0.000000 Mg\n0.741124 0.500000 -0.000000 Mg\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Si\n0.261225 0.000000 -0.000000 O\n0.738775 -0.000000 0.000000 O\n0.266508 0.500000 0.500000 O\n0.733492 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"volume": 171.0938209437278,
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"formula_full": "Mg6 Cd1 Si1 O8",
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.6355722,
"band_gap": 0.7100999999999997,
"is_gap_direct": true,
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"updated_at": "2021-11-28T01:35:15.819000Z",
"spacegroup": 123
},
{
"id": "mp-1273655",
"created_at": "2022-09-04T14:41:09.735223Z",
"structure_string": "Mn4 O4 F4\n1.0\n-3.652026 -2.051578 -3.601916\n-0.161953 4.818456 -3.225750\n5.327997 -0.275082 -1.448066\nMn O F\n4 4 4\ndirect\n0.509789 0.874111 0.741297 Mn\n0.490210 0.125888 0.258700 Mn\n0.009738 0.374105 0.241285 Mn\n0.990261 0.625895 0.758715 Mn\n0.787712 0.625059 0.962032 O\n0.287735 0.125085 0.462078 O\n0.212289 0.374942 0.037969 O\n0.712265 0.874915 0.537921 O\n0.698714 0.126536 0.049549 F\n0.198716 0.626595 0.549531 F\n0.301285 0.873465 0.950451 F\n0.801285 0.373404 0.450473 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.8103743220689767,
"density_atomic": 0.07654326161251064,
"volume": 156.7740875839377,
"volume_molar": 7.867630191258676,
"formula_full": "Mn4 O4 F4",
"formula_reduced": "MnOF",
"formula_anonymous": "ABC",
"energy": -92.37573443,
"energy_per_atom": -7.6979778691666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.10773443,
"band_gap": 1.5812,
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"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.168000Z",
"spacegroup": 74
},
{
"id": "mp-1111782",
"created_at": "2022-09-04T14:41:09.733146Z",
"structure_string": "Cs1 Rb2 Er1 Cl6\n1.0\n0.000000 5.879059 5.879059\n5.879059 0.000000 5.879059\n5.879059 5.879059 0.000000\nCs Rb Er Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Er\n0.777670 0.222330 0.222330 Cl\n0.222330 0.222330 0.777670 Cl\n0.222330 0.777670 0.777670 Cl\n0.222330 0.777670 0.222330 Cl\n0.777670 0.222330 0.777670 Cl\n0.777670 0.777670 0.222330 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"Er",
"Cl"
],
"chemical_system": "Cl-Cs-Er-Rb",
"density": 2.794063084050113,
"density_atomic": 0.024606313248871227,
"volume": 406.3997681757032,
"volume_molar": 24.473966087854528,
"formula_full": "Cs1 Rb2 Er1 Cl6",
"formula_reduced": "CsRb2ErCl6",
"formula_anonymous": "ABC2D6",
"energy": -42.80664892,
"energy_per_atom": -4.280664892,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -39.12264892,
"band_gap": 4.448,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.274000Z",
"spacegroup": 225
}
]
}