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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=140",
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"results": [
{
"id": "mp-1096818",
"created_at": "2022-09-04T14:47:18.125945Z",
"structure_string": "Al4 Zn2 S8\n1.0\n1.848065 -3.200943 0.000000\n1.848065 3.200943 0.000000\n0.000000 0.000000 23.805818\nAl Zn S\n4 2 8\ndirect\n0.666667 0.333333 0.248109 Al\n0.333333 0.666667 0.748109 Al\n0.333333 0.666667 0.401956 Al\n0.666667 0.333333 0.901956 Al\n0.000000 0.000000 0.092083 Zn\n0.000000 0.000000 0.592083 Zn\n0.000000 0.000000 0.438791 S\n0.000000 0.000000 0.938791 S\n0.333333 0.666667 0.306906 S\n0.666667 0.333333 0.806906 S\n0.000000 0.000000 0.200242 S\n0.000000 0.000000 0.700242 S\n0.666667 0.333333 0.061414 S\n0.333333 0.666667 0.561414 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Al",
"Zn",
"S"
],
"chemical_system": "Al-S-Zn",
"density": 2.919965406880224,
"density_atomic": 0.04970725129647353,
"volume": 281.6490478722815,
"volume_molar": 12.1152157943347,
"formula_full": "Al4 Zn2 S8",
"formula_reduced": "Al2ZnS4",
"formula_anonymous": "AB2C4",
"energy": -67.2268776,
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"energy_above_hull": null,
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"energy_uncorrected": -63.2028776,
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"total_magnetization": 0.0278321,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.224000Z",
"spacegroup": 186
},
{
"id": "mp-1228454",
"created_at": "2022-09-04T14:47:19.936032Z",
"structure_string": "Al2 Zn1 Se4\n1.0\n3.869886 0.000000 0.000000\n0.000000 6.517168 0.000000\n0.000000 0.040359 6.987119\nAl Zn Se\n2 1 4\ndirect\n0.500000 0.521115 0.169760 Al\n0.500000 0.971585 0.848728 Al\n0.000000 0.511239 0.655938 Zn\n0.000000 0.890441 0.649603 Se\n0.500000 0.879472 0.170396 Se\n0.500000 0.362688 0.843292 Se\n0.000000 0.363459 0.328934 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Al",
"Zn",
"Se"
],
"chemical_system": "Al-Se-Zn",
"density": 4.101047580833755,
"density_atomic": 0.039723070586335264,
"volume": 176.22001261926613,
"volume_molar": 15.160310296031385,
"formula_full": "Al2 Zn1 Se4",
"formula_reduced": "Al2ZnSe4",
"formula_anonymous": "AB2C4",
"energy": -30.10172602,
"energy_per_atom": -4.3002465742857146,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -28.21372602,
"band_gap": 0.8803999999999998,
"is_gap_direct": true,
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"total_magnetization": 0.0004215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.890000Z",
"spacegroup": 6
},
{
"id": "mp-1104860",
"created_at": "2022-09-04T14:48:18.157087Z",
"structure_string": "Al4 Zn2 Se8\n1.0\n0.000000 5.348529 5.348529\n5.348529 0.000000 5.348529\n5.348529 5.348529 0.000000\nAl Zn Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.846952 0.384349 0.384349 Se\n0.384349 0.846952 0.384349 Se\n0.384349 0.384349 0.846952 Se\n0.384349 0.384349 0.384349 Se\n0.403048 0.865651 0.865651 Se\n0.865651 0.403048 0.865651 Se\n0.865651 0.865651 0.403048 Se\n0.865651 0.865651 0.865651 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Al",
"Zn",
"Se"
],
"chemical_system": "Al-Se-Zn",
"density": 4.723315668658221,
"density_atomic": 0.04575040840406667,
"volume": 306.0081972679301,
"volume_molar": 13.163031697580877,
"formula_full": "Al4 Zn2 Se8",
"formula_reduced": "Al2ZnSe4",
"formula_anonymous": "AB2C4",
"energy": -60.44585834,
"energy_per_atom": -4.31756131,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.66985833999999,
"band_gap": 1.3788999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.57e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:45.068000Z",
"spacegroup": 227
},
{
"id": "mp-7907",
"created_at": "2022-09-04T14:48:29.865732Z",
"structure_string": "Al2 Zn1 Se4\n1.0\n-2.815973 2.815973 5.496584\n2.815973 -2.815973 5.496584\n2.815973 2.815973 -5.496584\nAl Zn Se\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Zn\n0.619322 0.130726 0.014147 Se\n0.394825 0.380678 0.511404 Se\n0.869274 0.883421 0.488596 Se\n0.116579 0.605175 0.985853 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Al",
"Zn",
"Se"
],
"chemical_system": "Al-Se-Zn",
"density": 4.145149538549378,
"density_atomic": 0.040150245629980374,
"volume": 174.34513513344655,
"volume_molar": 14.999013494211948,
"formula_full": "Al2 Zn1 Se4",
"formula_reduced": "Al2ZnSe4",
"formula_anonymous": "AB2C4",
"energy": -30.43995883,
"energy_per_atom": -4.348565547142857,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -28.55195883,
"band_gap": 2.1529,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016361,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:44.877000Z",
"spacegroup": 82
},
{
"id": "mp-1228479",
"created_at": "2022-09-04T14:44:22.018781Z",
"structure_string": "Al2 Zn1 Se2 S2\n1.0\n5.523926 0.071640 0.000000\n0.071765 5.491765 0.000000\n2.797846 2.781703 5.340691\nAl Zn Se S\n2 1 2 2\ndirect\n0.504909 0.504909 0.990183 Al\n0.744584 0.244584 0.510832 Al\n0.004176 0.004176 0.991648 Zn\n0.600246 0.624701 0.263224 Se\n0.136530 0.112075 0.263224 Se\n0.866065 0.381318 0.740444 S\n0.393491 0.878238 0.740444 S\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Al",
"Zn",
"Se",
"S"
],
"chemical_system": "Al-S-Se-Zn",
"density": 3.4999114625969128,
"density_atomic": 0.043212998288810964,
"volume": 161.98829697527592,
"volume_molar": 13.935947512254199,
"formula_full": "Al2 Zn1 Se2 S2",
"formula_reduced": "Al2Zn(SeS)2",
"formula_anonymous": "AB2C2D2",
"energy": -32.35840068,
"energy_per_atom": -4.622628668571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.40840068,
"band_gap": 2.3719,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001743,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.496000Z",
"spacegroup": 5
},
{
"id": "mp-1228455",
"created_at": "2022-09-04T14:43:23.582621Z",
"structure_string": "Al2 Zn1 Se2 S2\n1.0\n3.785905 0.000000 0.000000\n0.000000 6.339111 0.000000\n0.000000 0.052894 6.935105\nAl Zn Se S\n2 1 2 2\ndirect\n0.500000 0.529265 0.169089 Al\n0.500000 0.963993 0.848537 Al\n0.000000 0.518944 0.653636 Zn\n0.500000 0.362374 0.843515 Se\n0.000000 0.362717 0.330169 Se\n0.000000 0.887973 0.668235 S\n0.500000 0.874734 0.153470 S\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Al",
"Zn",
"Se",
"S"
],
"chemical_system": "Al-S-Se-Zn",
"density": 3.4063525024435077,
"density_atomic": 0.04205783672880619,
"volume": 166.43747145476863,
"volume_molar": 14.318712583415696,
"formula_full": "Al2 Zn1 Se2 S2",
"formula_reduced": "Al2Zn(SeS)2",
"formula_anonymous": "AB2C2D2",
"energy": -32.05494868,
"energy_per_atom": -4.579278382857143,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -30.10494868,
"band_gap": 1.7622,
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"is_magnetic": false,
"total_magnetization": 8.29e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.836000Z",
"spacegroup": 6
},
{
"id": "mp-7908",
"created_at": "2022-09-04T14:46:59.880495Z",
"structure_string": "Al2 Zn1 Te4\n1.0\n-3.045959 3.045959 5.988268\n3.045959 -3.045959 5.988268\n3.045959 3.045959 -5.988268\nAl Zn Te\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Zn\n0.397700 0.892483 0.024512 Te\n0.107517 0.132029 0.505218 Te\n0.626812 0.602300 0.494782 Te\n0.867971 0.373188 0.975488 Te\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Al",
"Zn",
"Te"
],
"chemical_system": "Al-Te-Zn",
"density": 4.705688467931012,
"density_atomic": 0.031498415940673735,
"volume": 222.23339780591752,
"volume_molar": 19.118868616575863,
"formula_full": "Al2 Zn1 Te4",
"formula_reduced": "Al2ZnTe4",
"formula_anonymous": "AB2C4",
"energy": -26.25868473,
"energy_per_atom": -3.7512406757142855,
"energy_above_hull": null,
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"energy_uncorrected": -24.57068473,
"band_gap": 1.6250999999999998,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.597000Z",
"spacegroup": 82
},
{
"id": "mp-1228719",
"created_at": "2022-09-04T14:43:50.343360Z",
"structure_string": "Al37 Fe12 Cu2\n1.0\n3.928833 7.740453 0.000000\n-3.928833 7.740453 0.000000\n0.000000 3.867298 11.797057\nAl Fe Cu\n37 12 2\ndirect\n0.679285 0.679285 0.277175 Al\n0.321263 0.321263 0.723599 Al\n0.603546 0.037141 0.338318 Al\n0.037141 0.603546 0.338318 Al\n0.394720 0.965251 0.662592 Al\n0.965251 0.394720 0.662592 Al\n0.289725 0.732087 0.334638 Al\n0.732087 0.289725 0.334638 Al\n0.715595 0.261447 0.669327 Al\n0.261447 0.715595 0.669327 Al\n0.238559 0.238559 0.047134 Al\n0.766776 0.766776 0.942863 Al\n0.422839 0.843433 0.109267 Al\n0.843433 0.422839 0.109267 Al\n0.590400 0.151080 0.886783 Al\n0.151080 0.590400 0.886783 Al\n0.425873 0.838529 0.477846 Al\n0.838529 0.425873 0.477846 Al\n0.574102 0.161556 0.523210 Al\n0.161556 0.574102 0.523210 Al\n0.598125 0.030772 0.111016 Al\n0.030772 0.598125 0.111016 Al\n0.398855 0.971167 0.887814 Al\n0.971167 0.398855 0.887814 Al\n0.749926 0.250477 0.000491 Al\n0.250477 0.749926 0.000491 Al\n0.306819 0.306819 0.228440 Al\n0.692090 0.692090 0.770950 Al\n0.233847 0.233847 0.459076 Al\n0.767448 0.767448 0.541683 Al\n0.519633 0.519633 0.831236 Al\n0.479818 0.479818 0.168304 Al\n0.059033 0.059033 0.826536 Al\n0.933917 0.933917 0.175519 Al\n0.071902 0.071902 0.421091 Al\n0.924902 0.924902 0.587957 Al\n0.081868 0.081868 0.216130 Al\n0.090012 0.090012 0.011585 Fe\n0.909301 0.909301 0.995202 Fe\n0.087659 0.087659 0.612467 Fe\n0.917067 0.917067 0.381542 Fe\n0.602156 0.602156 0.630580 Fe\n0.396501 0.396501 0.369405 Fe\n0.384386 0.977245 0.276077 Fe\n0.977245 0.384386 0.276077 Fe\n0.610300 0.021186 0.721586 Fe\n0.021185 0.610300 0.721586 Fe\n0.401872 0.401872 0.013602 Fe\n0.598790 0.598790 0.985284 Fe\n0.919826 0.919826 0.783911 Cu\n0.499894 0.499894 0.500801 Cu\n",
"nsites": 51,
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"elements": [
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"Fe",
"Cu"
],
"chemical_system": "Al-Cu-Fe",
"density": 4.155398905921025,
"density_atomic": 0.07107822202963734,
"volume": 717.519354644727,
"volume_molar": 8.472554022931186,
"formula_full": "Al37 Fe12 Cu2",
"formula_reduced": "Al37(Fe6Cu)2",
"formula_anonymous": "A2B12C37",
"energy": -265.01999956,
"energy_per_atom": -5.196470579607842,
"energy_above_hull": null,
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"energy_uncorrected": -265.01999956,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.556000Z",
"spacegroup": 8
},
{
"id": "mp-1245250",
"created_at": "2022-09-04T14:45:14.986830Z",
"structure_string": "Al38 O21\n1.0\n5.640803 -0.014272 -0.065121\n2.806829 4.891684 -0.035563\n-0.573712 -0.020220 50.144233\nAl O\n38 21\nSelective dynamics\ndirect\n0.490773 0.501910 0.001714 T T T Al\n0.989992 0.501816 0.002039 T T T Al\n0.490312 0.001511 0.001851 T T T Al\n0.161610 0.167576 0.049053 T T T Al\n0.162698 0.668634 0.048996 T T T Al\n0.661761 0.667431 0.049028 T T T Al\n0.662911 0.168755 0.048988 T T T Al\n0.333325 0.333350 0.095239 F F F Al\n0.333325 0.833350 0.095239 F F F Al\n0.833325 0.833350 0.095239 F F F Al\n0.833325 0.333350 0.095239 F F F Al\n0.999992 0.000017 0.142858 F F F Al\n0.999992 0.500017 0.142858 F F F Al\n0.499992 0.500017 0.142858 F F F Al\n0.499992 0.000017 0.142858 F F F Al\n0.178572 0.166584 0.188742 T T T Al\n0.672705 0.162842 0.188769 T T T Al\n0.678069 0.669208 0.189059 T T T Al\n0.173424 0.664013 0.189252 T T T Al\n0.851848 0.329338 0.232871 T T T Al\n0.353123 0.834992 0.233555 T T T Al\n0.358664 0.335540 0.239418 T T T Al\n0.856496 0.841133 0.241267 T T T Al\n0.954698 0.427265 0.281751 T T T Al\n0.507112 0.951964 0.293164 T T T Al\n0.435866 0.441392 0.309393 T T T Al\n0.977294 0.983604 0.324354 T T T Al\n0.255494 0.706525 0.368468 T T T Al\n0.789332 0.290435 0.381692 T T T Al\n0.652021 0.837227 0.384975 T T T Al\n0.209335 0.408959 0.417456 T T T Al\n0.205622 0.953357 0.428748 T T T Al\n0.056282 0.713805 0.475425 T T T Al\n0.499746 0.074781 0.478407 T T T Al\n0.701296 0.425843 0.493021 T T T Al\n0.216900 0.099426 0.533434 T T T Al\n0.752223 0.158633 0.547291 T T T Al\n0.990292 0.002045 0.001770 T T T Al\n0.335467 0.330330 0.279509 T T T O\n0.851591 0.801522 0.278264 T T T O\n0.630230 0.589305 0.301141 T T T O\n0.135177 0.099559 0.302443 T T T O\n0.625156 0.100652 0.321612 T T T O\n0.184851 0.631002 0.332958 T T T O\n0.026094 0.057950 0.359028 T T T O\n0.620172 0.595511 0.361418 T T T O\n0.018163 0.658008 0.389036 T T T O\n0.528757 0.200867 0.390673 T T T O\n0.415570 0.773040 0.401991 T T T O\n0.973094 0.267475 0.411660 T T T O\n0.144368 0.695043 0.440046 T T T O\n0.359130 0.131837 0.444009 T T T O\n0.828988 0.073364 0.479186 T T T O\n0.779946 0.646761 0.475298 T T T O\n0.369129 0.453572 0.488021 T T T O\n0.322934 0.986804 0.500506 T T T O\n0.826997 0.369315 0.526330 T T T O\n0.088493 0.934476 0.553595 T T T O\n0.446311 0.179090 0.548771 T T T O\n",
"nsites": 59,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 1.6315694255363737,
"density_atomic": 0.042585243703463456,
"volume": 1385.4564367610167,
"volume_molar": 14.141379116987935,
"formula_full": "Al38 O21",
"formula_reduced": "Al38O21",
"formula_anonymous": "A21B38",
"energy": -355.15863223,
"energy_per_atom": -6.0196378344067805,
"energy_above_hull": null,
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"energy_uncorrected": -340.73163223,
"band_gap": 0.0,
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"total_magnetization": 0.001775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.870000Z",
"spacegroup": 1
},
{
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