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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=10219",
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"results": [
{
"id": "mp-9437",
"created_at": "2022-09-04T14:40:37.116603Z",
"structure_string": "Nb1 Fe1 Sb1\n1.0\n0.000000 2.984496 2.984496\n2.984496 0.000000 2.984496\n2.984496 2.984496 0.000000\nNb Fe Sb\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.250000 0.250000 0.250000 Fe\n0.500000 0.500000 0.500000 Sb\n",
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],
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"density": 8.44873402439512,
"density_atomic": 0.056425868911272666,
"volume": 53.16710327877051,
"volume_molar": 10.672659324873786,
"formula_full": "Nb1 Fe1 Sb1",
"formula_reduced": "NbFeSb",
"formula_anonymous": "ABC",
"energy": -23.90654015,
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"updated_at": "2021-11-28T01:34:59.040000Z",
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},
{
"id": "mp-1221148",
"created_at": "2022-09-04T14:46:14.515016Z",
"structure_string": "Na6 Zr4 Si4 P2 O24\n1.0\n4.593044 7.927378 0.000000\n-4.593044 7.927378 0.000000\n0.000000 5.237148 7.646799\nNa Zr Si P O\n6 4 4 2 24\ndirect\n0.384629 0.615371 0.000000 Na\n0.602089 0.397911 0.500000 Na\n0.246533 0.083749 0.566473 Na\n0.916251 0.753467 0.433527 Na\n0.001417 0.478805 0.234031 Na\n0.521195 0.998583 0.765969 Na\n0.143333 0.655800 0.806583 Zr\n0.344200 0.856667 0.193417 Zr\n0.854142 0.347696 0.695134 Zr\n0.652304 0.145858 0.304866 Zr\n0.052928 0.947072 0.000000 Si\n0.952008 0.047992 0.500000 Si\n0.251792 0.464661 0.492205 Si\n0.535339 0.748208 0.507795 Si\n0.747462 0.538189 0.011457 P\n0.461811 0.252538 0.988543 P\n0.006448 0.111902 0.825718 O\n0.888098 0.993552 0.174282 O\n0.994179 0.880261 0.671770 O\n0.119739 0.005821 0.328230 O\n0.285179 0.411781 0.987601 O\n0.588219 0.714821 0.012399 O\n0.722715 0.584220 0.522584 O\n0.415780 0.277285 0.477416 O\n0.920467 0.557670 0.975077 O\n0.442330 0.079533 0.024923 O\n0.066445 0.439399 0.538149 O\n0.560601 0.933555 0.461851 O\n0.761342 0.483844 0.868702 O\n0.516156 0.238658 0.131298 O\n0.248317 0.513153 0.641922 O\n0.486847 0.751683 0.358078 O\n0.073348 0.754165 0.007657 O\n0.245835 0.926652 0.992343 O\n0.932308 0.234624 0.504002 O\n0.765376 0.067692 0.495998 O\n0.708112 0.391012 0.191297 O\n0.608988 0.291888 0.808703 O\n0.266712 0.632973 0.308284 O\n0.367027 0.733288 0.691716 O\n",
"nsites": 40,
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"elements": [
"Na",
"Zr",
"Si",
"P",
"O"
],
"chemical_system": "Na-O-P-Si-Zr",
"density": 3.1642410109163137,
"density_atomic": 0.07183236214054356,
"volume": 556.8520762513424,
"volume_molar": 8.383603964209595,
"formula_full": "Na6 Zr4 Si4 P2 O24",
"formula_reduced": "Na3Zr2Si2PO12",
"formula_anonymous": "AB2C2D3E12",
"energy": -318.75505824,
"energy_per_atom": -7.968876455999999,
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"updated_at": "2021-11-28T01:37:28.712000Z",
"spacegroup": 5
},
{
"id": "mp-1233631",
"created_at": "2022-09-04T14:43:52.591170Z",
"structure_string": "Ca1 V1 Fe1 P4 O14\n1.0\n4.915913 -0.042125 0.093375\n-0.083804 8.113750 0.016493\n-2.173767 0.053179 6.856659\nCa V Fe P O\n1 1 1 4 14\ndirect\n0.803130 0.440033 0.255812 Ca\n0.232959 0.508246 0.733818 V\n0.792841 0.997340 0.262592 Fe\n0.390252 0.198820 0.488169 P\n0.237426 0.766115 0.114995 P\n0.772384 0.265935 0.875348 P\n0.622990 0.708529 0.510271 P\n0.033492 0.312464 0.812567 O\n0.171088 0.647858 0.947049 O\n0.170531 0.063263 0.430068 O\n0.256131 0.370264 0.489801 O\n0.432517 0.694175 0.642291 O\n0.607155 0.419728 0.909688 O\n0.563500 0.155992 0.710732 O\n0.441289 0.648633 0.290087 O\n0.412888 0.919715 0.100722 O\n0.601134 0.208753 0.364846 O\n0.731628 0.881832 0.493520 O\n0.855392 0.576551 0.545673 O\n0.846973 0.169261 0.066409 O\n0.968796 0.796393 0.177618 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Ca",
"V",
"Fe",
"P",
"O"
],
"chemical_system": "Ca-Fe-O-P-V",
"density": 2.986300041720347,
"density_atomic": 0.07633379021285704,
"volume": 275.1075236987634,
"volume_molar": 7.889220151661852,
"formula_full": "Ca1 V1 Fe1 P4 O14",
"formula_reduced": "CaVFe(P2O7)2",
"formula_anonymous": "ABCD4E14",
"energy": -167.34681416,
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"updated_at": "2021-11-28T01:36:19.974000Z",
"spacegroup": 1
},
{
"id": "mp-761215",
"created_at": "2022-09-04T14:42:49.851556Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.275611 0.000000 0.000000\n-0.103227 9.123829 0.000000\n-2.465297 -4.548582 10.103902\nLi Fe B O\n3 8 8 24\ndirect\n0.725283 0.086857 0.836250 Li\n0.016488 0.347451 0.338203 Li\n0.232147 0.585266 0.841701 Li\n0.987770 0.971401 0.622586 Fe\n0.725945 0.050512 0.116385 Fe\n0.536838 0.534948 0.370648 Fe\n0.749116 0.431949 0.874691 Fe\n0.233060 0.562502 0.122333 Fe\n0.491382 0.473217 0.620061 Fe\n0.019817 0.015643 0.370269 Fe\n0.248884 0.933688 0.875181 Fe\n0.979717 0.306141 0.622107 B\n0.729686 0.726510 0.121536 B\n0.514819 0.189256 0.372135 B\n0.764389 0.764805 0.870319 B\n0.480216 0.809533 0.627605 B\n0.237687 0.229908 0.126618 B\n0.038021 0.683619 0.371008 B\n0.259817 0.268089 0.871999 B\n0.990030 0.211739 0.144681 O\n0.861306 0.884089 0.173547 O\n0.869094 0.597448 0.077558 O\n0.909739 0.556823 0.374267 O\n0.955417 0.839903 0.423657 O\n0.756954 0.170887 0.333776 O\n0.747698 0.338734 0.660186 O\n0.470864 0.708079 0.110769 O\n0.357554 0.379822 0.158880 O\n0.538287 0.653349 0.575713 O\n0.653864 0.934552 0.646751 O\n0.368536 0.095094 0.078653 O\n0.663524 0.915713 0.919645 O\n0.362478 0.061953 0.362974 O\n0.429777 0.342378 0.417140 O\n0.591750 0.624490 0.824063 O\n0.515253 0.258727 0.870352 O\n0.255134 0.669584 0.318662 O\n0.247939 0.843416 0.667173 O\n0.035111 0.146250 0.567678 O\n0.154704 0.429384 0.641044 O\n0.155330 0.415823 0.914207 O\n0.089124 0.125568 0.827039 O\n0.018303 0.757951 0.868158 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.202868538448727,
"density_atomic": 0.08841570783491196,
"volume": 486.33892158946173,
"volume_molar": 6.811166146228701,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.66463713,
"energy_per_atom": -7.968945049534884,
"energy_above_hull": null,
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"energy_uncorrected": -308.12863713,
"band_gap": 1.1153,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.675000Z",
"spacegroup": 1
},
{
"id": "mp-1247634",
"created_at": "2022-09-04T14:39:23.575307Z",
"structure_string": "Ca16 Ti4 Mn12 O40\n1.0\n-0.108137 0.001642 5.592687\n11.042720 -0.060804 -0.220552\n-0.080668 15.632162 -0.002640\nCa Ti Mn O\n16 4 12 40\ndirect\n0.060008 0.979452 0.119643 Ca\n0.042810 0.982909 0.619750 Ca\n0.967339 0.541223 0.123883 Ca\n0.964807 0.549820 0.625860 Ca\n0.994720 0.515242 0.371575 Ca\n0.957243 0.523875 0.869355 Ca\n0.019401 0.959985 0.388348 Ca\n0.015976 0.953136 0.878077 Ca\n0.459693 0.246821 0.394897 Ca\n0.525471 0.244196 0.884729 Ca\n0.529704 0.761364 0.380534 Ca\n0.491619 0.731755 0.864363 Ca\n0.461368 0.227790 0.121668 Ca\n0.478434 0.225910 0.619852 Ca\n0.508793 0.763610 0.126913 Ca\n0.520563 0.783339 0.620603 Ca\n0.530845 0.986314 0.994305 Ti\n0.034584 0.241082 0.978866 Ti\n0.894174 0.262090 0.241857 Ti\n0.555513 0.991732 0.254212 Ti\n0.517077 0.002475 0.497980 Mn\n0.447113 0.500005 0.993799 Mn\n0.473086 0.504170 0.494508 Mn\n0.022052 0.233713 0.516824 Mn\n0.982746 0.742532 0.001126 Mn\n0.006337 0.747402 0.501951 Mn\n0.907209 0.273425 0.737764 Mn\n0.015568 0.747915 0.248116 Mn\n0.007429 0.756402 0.749010 Mn\n0.534255 0.001807 0.755631 Mn\n0.514096 0.502262 0.254756 Mn\n0.495067 0.504839 0.743361 Mn\n0.194095 0.569751 0.248483 O\n0.188288 0.593934 0.758078 O\n0.736476 0.385166 0.185090 O\n0.707514 0.399992 0.671774 O\n0.825339 0.918157 0.229681 O\n0.839204 0.907340 0.740097 O\n0.605860 0.170574 0.258787 O\n0.590071 0.175790 0.754108 O\n0.711830 0.656008 0.230666 O\n0.709363 0.658257 0.728032 O\n0.309729 0.868634 0.262303 O\n0.299003 0.861826 0.780272 O\n0.292267 0.354145 0.515752 O\n0.234592 0.354183 0.034349 O\n0.300732 0.854607 0.483691 O\n0.324409 0.859890 0.977346 O\n0.728606 0.199595 0.010703 O\n0.702741 0.163768 0.502389 O\n0.676620 0.627820 0.034187 O\n0.702434 0.637472 0.522549 O\n0.811043 0.901540 0.013856 O\n0.800308 0.891827 0.514019 O\n0.230719 0.099512 0.472330 O\n0.224154 0.109302 0.971458 O\n0.182183 0.596577 0.493805 O\n0.156672 0.597054 0.986799 O\n0.605396 0.988183 0.369697 O\n0.615286 0.021554 0.880375 O\n0.593353 0.453796 0.379434 O\n0.556337 0.458922 0.870776 O\n0.473801 0.011615 0.119126 O\n0.462052 0.998793 0.634667 O\n0.079181 0.179449 0.169880 O\n0.073620 0.193764 0.642675 O\n0.085223 0.756008 0.123011 O\n0.086410 0.758748 0.628144 O\n0.051643 0.302093 0.339661 O\n0.004654 0.297647 0.868576 O\n0.948297 0.745493 0.371663 O\n0.912856 0.743096 0.877329 O\n",
"nsites": 72,
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"elements": [
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"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.668514665209405,
"density_atomic": 0.07460998296510457,
"volume": 965.0183144214727,
"volume_molar": 8.07149461864451,
"formula_full": "Ca16 Ti4 Mn12 O40",
"formula_reduced": "Ca4TiMn3O10",
"formula_anonymous": "AB3C4D10",
"energy": -573.77303845,
"energy_per_atom": -7.969069978472222,
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"updated_at": "2021-11-28T01:34:41.409000Z",
"spacegroup": 1
},
{
"id": "mp-1080246",
"created_at": "2022-09-04T14:39:08.552215Z",
"structure_string": "Mn12 H2 O24\n1.0\n2.963993 4.663095 0.000000\n-2.963993 4.663095 0.000000\n0.000000 0.569292 13.901040\nMn H O\n12 2 24\ndirect\n0.747252 0.498520 0.502470 Mn\n0.252820 0.998873 0.500671 Mn\n0.482204 0.232571 0.155243 Mn\n0.989331 0.738613 0.158845 Mn\n0.518087 0.257184 0.845236 Mn\n0.008170 0.768799 0.845225 Mn\n0.498520 0.747252 0.002470 Mn\n0.998873 0.252820 0.000671 Mn\n0.738613 0.989331 0.658845 Mn\n0.232571 0.482204 0.655243 Mn\n0.768799 0.008170 0.345225 Mn\n0.257184 0.518087 0.345236 Mn\n0.711839 0.472638 0.257928 H\n0.472638 0.711839 0.757928 H\n0.668759 0.413937 0.933133 O\n0.164315 0.918328 0.933818 O\n0.330333 0.082446 0.070132 O\n0.834205 0.583569 0.069574 O\n0.413937 0.668759 0.433133 O\n0.918328 0.164315 0.433818 O\n0.583569 0.834205 0.569574 O\n0.082446 0.330333 0.570132 O\n0.164962 0.414516 0.904607 O\n0.661156 0.911039 0.903740 O\n0.334965 0.580331 0.097753 O\n0.834877 0.089580 0.096846 O\n0.414516 0.164962 0.404607 O\n0.911039 0.661156 0.403740 O\n0.580331 0.334965 0.597753 O\n0.089580 0.834877 0.596846 O\n0.363374 0.611281 0.768954 O\n0.855835 0.106713 0.772456 O\n0.142824 0.396731 0.231505 O\n0.648105 0.892071 0.231822 O\n0.611281 0.363374 0.268954 O\n0.106713 0.855835 0.272456 O\n0.396731 0.142824 0.731505 O\n0.892071 0.648105 0.731822 O\n",
"nsites": 38,
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"elements": [
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],
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"density": 4.516935408897384,
"density_atomic": 0.09889056791289895,
"volume": 384.2631385580647,
"volume_molar": 6.089701866515919,
"formula_full": "Mn12 H2 O24",
"formula_reduced": "Mn6HO12",
"formula_anonymous": "AB6C12",
"energy": -302.82498451000004,
"energy_per_atom": -7.969078539736843,
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"updated_at": "2021-11-28T01:34:26.161000Z",
"spacegroup": 9
},
{
"id": "mp-1225336",
"created_at": "2022-09-04T14:41:00.677150Z",
"structure_string": "Dy3 Bi1 Ru4 O14\n1.0\n6.279553 -3.646087 0.000000\n6.279553 3.646087 0.000000\n4.162532 0.000000 5.949795\nDy Bi Ru O\n3 1 4 14\ndirect\n0.000000 0.500000 0.000000 Dy\n0.500000 0.000000 0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.414943 0.414943 0.835025 O\n0.835025 0.414943 0.414943 O\n0.414943 0.835025 0.414943 O\n0.833024 0.833024 0.418353 O\n0.418353 0.833024 0.833024 O\n0.833024 0.418353 0.833024 O\n0.585057 0.585057 0.164975 O\n0.164975 0.585057 0.585057 O\n0.585057 0.164975 0.585057 O\n0.166976 0.166976 0.581647 O\n0.581647 0.166976 0.166976 O\n0.166976 0.581647 0.166976 O\n0.129379 0.129379 0.129379 O\n0.870621 0.870621 0.870621 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 8.07413349778434,
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"volume": 272.4505917768317,
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"formula_full": "Dy3 Bi1 Ru4 O14",
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},
{
"id": "mp-1207484",
"created_at": "2022-09-04T14:44:06.249874Z",
"structure_string": "Zr8 Fe2\n1.0\n-4.867696 -4.867696 0.000000\n-4.867696 0.000000 -4.867696\n0.000000 -4.867696 -4.867696\nZr Fe\n8 2\ndirect\n0.611199 0.611199 0.611199 Zr\n0.166404 0.611199 0.611199 Zr\n0.611199 0.166404 0.611199 Zr\n0.583596 0.138801 0.138801 Zr\n0.138801 0.138801 0.138801 Zr\n0.611199 0.611199 0.166404 Zr\n0.138801 0.583596 0.138801 Zr\n0.138801 0.138801 0.583596 Zr\n0.000000 0.000000 0.000000 Fe\n0.750000 0.750000 0.750000 Fe\n",
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],
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"volume": 230.67489866185426,
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"formula_full": "Zr8 Fe2",
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