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{
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"results": [
{
"id": "mp-1220266",
"created_at": "2022-09-04T14:44:18.342082Z",
"structure_string": "Nd3 Ho1 Zr4 O14\n1.0\n6.565644 -3.794423 0.000000\n6.565644 3.794423 0.000000\n4.372767 0.000000 6.195502\nNd Ho Zr O\n3 1 4 14\ndirect\n0.000000 0.500000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.500000 0.000000 0.500000 Nd\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.379451 0.379451 0.379451 O\n0.620549 0.620549 0.620549 O\n0.910621 0.336972 0.336972 O\n0.336750 0.913189 0.913189 O\n0.336972 0.336972 0.910621 O\n0.913189 0.913189 0.336750 O\n0.913189 0.336750 0.913189 O\n0.336972 0.910621 0.336972 O\n0.089379 0.663028 0.663028 O\n0.663250 0.086811 0.086811 O\n0.663028 0.663028 0.089379 O\n0.086811 0.086811 0.663250 O\n0.086811 0.663250 0.086811 O\n0.663028 0.089379 0.663028 O\n",
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"elements": [
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"Ho",
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],
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"density": 6.38268400104066,
"density_atomic": 0.0712677599722815,
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"volume_molar": 8.450021106798108,
"formula_full": "Nd3 Ho1 Zr4 O14",
"formula_reduced": "Nd3HoZr4O14",
"formula_anonymous": "AB3C4D14",
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"total_magnetization": 0.0007052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.730000Z",
"spacegroup": 166
},
{
"id": "mp-1229202",
"created_at": "2022-09-04T14:44:12.422921Z",
"structure_string": "Ag2 Bi6 Pb2 S12\n1.0\n2.060103 -6.863690 0.000000\n2.060103 6.863690 0.000000\n0.000000 0.000000 20.000883\nAg Bi Pb S\n2 6 2 12\ndirect\n0.060839 0.939161 0.140160 Ag\n0.939161 0.060839 0.640160 Ag\n0.369806 0.630194 0.456657 Bi\n0.644141 0.355859 0.554766 Bi\n0.355859 0.644141 0.054766 Bi\n0.630194 0.369806 0.956657 Bi\n0.900182 0.099818 0.858824 Bi\n0.099818 0.900182 0.358824 Bi\n0.823424 0.176576 0.243212 Pb\n0.176576 0.823424 0.743212 Pb\n0.984095 0.015905 0.506898 S\n0.015905 0.984095 0.006898 S\n0.738275 0.261725 0.405097 S\n0.260860 0.739140 0.589695 S\n0.739140 0.260860 0.089695 S\n0.261725 0.738275 0.905097 S\n0.175167 0.824833 0.240237 S\n0.824833 0.175167 0.740237 S\n0.464169 0.535831 0.336730 S\n0.556108 0.443892 0.667722 S\n0.443892 0.556108 0.167722 S\n0.535831 0.464169 0.836730 S\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ag",
"Bi",
"Pb",
"S"
],
"chemical_system": "Ag-Bi-Pb-S",
"density": 6.660691535393362,
"density_atomic": 0.038895281678424,
"volume": 565.6213054809639,
"volume_molar": 15.482959629369656,
"formula_full": "Ag2 Bi6 Pb2 S12",
"formula_reduced": "AgBi3PbS6",
"formula_anonymous": "ABC3D6",
"energy": -99.27398702,
"energy_per_atom": -4.5124539554545455,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -93.23798702,
"band_gap": 0.3102999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002456,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.370000Z",
"spacegroup": 36
},
{
"id": "mp-540496",
"created_at": "2022-09-04T14:44:12.868591Z",
"structure_string": "Cu4 P12 O36\n1.0\n8.422586 0.000000 0.000000\n0.000000 8.447494 0.000000\n0.000000 0.000000 9.015835\nCu P O\n4 12 36\ndirect\n0.653005 0.625841 0.614008 Cu\n0.846995 0.374159 0.114008 Cu\n0.346995 0.125841 0.885992 Cu\n0.153005 0.874159 0.385992 Cu\n0.801330 0.681125 0.918760 P\n0.022500 0.684437 0.667736 P\n0.188013 0.531119 0.193319 P\n0.311987 0.468881 0.693319 P\n0.477500 0.315563 0.167736 P\n0.698670 0.318875 0.418760 P\n0.198670 0.181125 0.581240 P\n0.977500 0.184437 0.832264 P\n0.811987 0.031119 0.306681 P\n0.688013 0.968881 0.806681 P\n0.522500 0.815563 0.332264 P\n0.301330 0.818875 0.081240 P\n0.960370 0.733402 0.830775 O\n0.614604 0.680266 0.398147 O\n0.222619 0.647116 0.052644 O\n0.886342 0.618403 0.578317 O\n0.843743 0.613423 0.068154 O\n0.149168 0.631706 0.327706 O\n0.420392 0.601703 0.647909 O\n0.693291 0.580877 0.823077 O\n0.140085 0.545117 0.718627 O\n0.359915 0.454883 0.218627 O\n0.806709 0.419123 0.323077 O\n0.079608 0.398297 0.147909 O\n0.350832 0.368294 0.827706 O\n0.656257 0.386577 0.568154 O\n0.613658 0.381597 0.078317 O\n0.277381 0.352884 0.552644 O\n0.885396 0.319734 0.898147 O\n0.539630 0.266598 0.330775 O\n0.039630 0.233402 0.669225 O\n0.385396 0.180266 0.101853 O\n0.777381 0.147116 0.447356 O\n0.113658 0.118403 0.921683 O\n0.156257 0.113423 0.431846 O\n0.850832 0.131706 0.172294 O\n0.579608 0.101703 0.852091 O\n0.306709 0.080877 0.676923 O\n0.859915 0.045117 0.781373 O\n0.640085 0.954883 0.281373 O\n0.193291 0.919123 0.176923 O\n0.920392 0.898297 0.352091 O\n0.649168 0.868294 0.672294 O\n0.343743 0.886577 0.931846 O\n0.386342 0.881597 0.421683 O\n0.722619 0.852884 0.947356 O\n0.114604 0.819734 0.601853 O\n0.460370 0.766598 0.169225 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Cu",
"P",
"O"
],
"chemical_system": "Cu-O-P",
"density": 3.1111372924829825,
"density_atomic": 0.08106325578060243,
"volume": 641.4743585026724,
"volume_molar": 7.428940155449609,
"formula_full": "Cu4 P12 O36",
"formula_reduced": "Cu(PO3)3",
"formula_anonymous": "AB3C9",
"energy": -373.59463875,
"energy_per_atom": -7.184512283653846,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -348.86263875,
"band_gap": 0.3128999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.001684,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.020000Z",
"spacegroup": 19
},
{
"id": "mp-775803",
"created_at": "2022-09-04T14:44:08.747067Z",
"structure_string": "Ti16 N16 O8\n1.0\n8.203247 0.000000 0.000000\n-2.732214 7.755169 0.000000\n-2.735694 -3.867182 6.725715\nTi N O\n16 16 8\ndirect\n0.011013 0.499329 0.997076 Ti\n0.747669 0.539331 0.303260 Ti\n0.213950 0.750834 0.464406 Ti\n0.711210 0.751112 0.953944 Ti\n0.265134 0.961801 0.207651 Ti\n0.961548 0.707213 0.742244 Ti\n0.448509 0.210688 0.745924 Ti\n0.040795 0.293511 0.249205 Ti\n0.993703 0.005066 0.506869 Ti\n0.497278 0.997313 0.994596 Ti\n0.541849 0.795151 0.259841 Ti\n0.509319 0.511127 0.510743 Ti\n0.748361 0.038158 0.798140 Ti\n0.795905 0.249013 0.540665 Ti\n0.286335 0.250622 0.039808 Ti\n0.242390 0.452559 0.697966 Ti\n0.042852 0.271126 0.994831 N\n0.270264 0.724300 0.232516 N\n0.774974 0.038943 0.051255 N\n0.458252 0.953549 0.726342 N\n0.491430 0.537314 0.263012 N\n0.008733 0.772156 0.543983 N\n0.511580 0.460080 0.737460 N\n0.734170 0.774439 0.724699 N\n0.223824 0.227245 0.772188 N\n0.226576 0.961389 0.953486 N\n0.538175 0.049261 0.274874 N\n0.764322 0.987830 0.539102 N\n0.988977 0.224188 0.449899 N\n0.271475 0.547110 0.505441 N\n0.724483 0.447237 0.487000 N\n0.052527 0.510857 0.779279 N\n0.952778 0.730390 0.007640 O\n0.553257 0.275907 0.040652 O\n0.943776 0.486090 0.221406 O\n0.259465 0.220236 0.273058 O\n0.240301 0.015889 0.459837 O\n0.452892 0.727583 0.958761 O\n0.773538 0.769467 0.222796 O\n0.726413 0.274587 0.768148 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ti",
"N",
"O"
],
"chemical_system": "N-O-Ti",
"density": 4.338758139373914,
"density_atomic": 0.09348554760443493,
"volume": 427.8736235172078,
"volume_molar": 6.4417879707796795,
"formula_full": "Ti16 N16 O8",
"formula_reduced": "Ti2N2O",
"formula_anonymous": "AB2C2",
"energy": -384.4056696299999,
"energy_per_atom": -9.610141740749999,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -373.13366963,
"band_gap": 0.9375999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001876,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.643000Z",
"spacegroup": 1
},
{
"id": "mp-1076761",
"created_at": "2022-09-04T14:44:17.406942Z",
"structure_string": "Sr24 Ca8 Fe32 O80\n1.0\n0.004408 -0.013246 11.159865\n11.535419 0.005659 0.004527\n-5.762169 15.514097 -5.600948\nSr Ca Fe O\n24 8 32 80\ndirect\n0.306109 0.063654 0.608525 Sr\n0.305996 0.563914 0.608956 Sr\n0.806313 0.064283 0.609252 Sr\n0.806918 0.564104 0.610262 Sr\n0.196620 0.435439 0.390211 Sr\n0.196947 0.436655 0.892564 Sr\n0.196151 0.935394 0.389114 Sr\n0.696377 0.435649 0.389543 Sr\n0.698174 0.437203 0.892637 Sr\n0.696624 0.935372 0.390189 Sr\n0.697915 0.935955 0.892625 Sr\n0.056011 0.293506 0.109404 Sr\n0.056431 0.294793 0.609069 Sr\n0.056657 0.795900 0.610224 Sr\n0.555865 0.294844 0.608484 Sr\n0.555340 0.794342 0.109224 Sr\n0.556132 0.795148 0.608795 Sr\n0.445906 0.203520 0.388455 Sr\n0.447231 0.205623 0.892682 Sr\n0.445514 0.703694 0.388575 Sr\n0.446702 0.705993 0.892445 Sr\n0.945474 0.203652 0.388483 Sr\n0.947680 0.205593 0.892485 Sr\n0.946082 0.703654 0.388820 Sr\n0.303490 0.066354 0.104298 Ca\n0.303357 0.566895 0.105303 Ca\n0.803294 0.066582 0.105080 Ca\n0.803685 0.567198 0.105382 Ca\n0.199489 0.934241 0.896403 Ca\n0.054778 0.788127 0.104796 Ca\n0.554991 0.288393 0.105853 Ca\n0.950384 0.712321 0.896253 Ca\n0.007381 0.999774 0.002836 Fe\n0.004228 0.999687 0.499701 Fe\n0.006211 0.502834 0.002786 Fe\n0.003644 0.500234 0.499915 Fe\n0.506020 0.002163 0.003019 Fe\n0.503904 0.999976 0.499681 Fe\n0.507307 0.501289 0.004831 Fe\n0.504467 0.500137 0.499847 Fe\n0.257139 0.250843 0.002997 Fe\n0.253813 0.249531 0.499582 Fe\n0.254504 0.751678 0.002124 Fe\n0.253601 0.749878 0.499772 Fe\n0.755857 0.252062 0.003895 Fe\n0.754049 0.250177 0.499812 Fe\n0.758266 0.751492 0.002973 Fe\n0.754217 0.749497 0.499956 Fe\n0.103875 0.085552 0.245580 Fe\n0.108984 0.088982 0.752805 Fe\n0.104621 0.590740 0.246913 Fe\n0.106710 0.594639 0.752836 Fe\n0.604530 0.090630 0.247150 Fe\n0.607978 0.090168 0.750933 Fe\n0.603839 0.585671 0.245980 Fe\n0.609956 0.591181 0.751177 Fe\n0.356904 0.409227 0.246777 Fe\n0.357991 0.410645 0.751086 Fe\n0.352217 0.908254 0.245538 Fe\n0.356417 0.910212 0.752415 Fe\n0.852534 0.408359 0.245777 Fe\n0.859102 0.413663 0.752601 Fe\n0.857076 0.909360 0.246825 Fe\n0.860267 0.907859 0.751631 Fe\n0.123567 0.121768 0.490555 O\n0.127531 0.116765 0.988980 O\n0.123575 0.621744 0.490759 O\n0.121851 0.625106 0.990075 O\n0.623897 0.121916 0.490619 O\n0.625376 0.124283 0.993757 O\n0.623914 0.621723 0.490539 O\n0.627447 0.621578 0.992562 O\n0.138268 0.382625 0.013956 O\n0.132554 0.377840 0.508438 O\n0.135655 0.879065 0.012489 O\n0.132805 0.877933 0.508789 O\n0.636845 0.380455 0.015880 O\n0.633078 0.378165 0.508812 O\n0.638675 0.882526 0.013785 O\n0.632652 0.877764 0.508339 O\n0.373638 0.118797 0.490227 O\n0.373956 0.118085 0.991435 O\n0.373689 0.619150 0.490572 O\n0.373366 0.618085 0.992049 O\n0.874039 0.119106 0.490839 O\n0.874621 0.117485 0.992012 O\n0.874010 0.619090 0.490615 O\n0.878146 0.622430 0.991232 O\n0.388072 0.383200 0.016301 O\n0.382623 0.380353 0.508146 O\n0.381669 0.886589 0.012252 O\n0.382837 0.880441 0.508344 O\n0.883594 0.386880 0.013912 O\n0.882912 0.380656 0.508429 O\n0.889041 0.881111 0.014069 O\n0.882855 0.880396 0.508359 O\n0.088578 0.098373 0.138770 O\n0.083333 0.094410 0.641505 O\n0.087097 0.605095 0.139586 O\n0.079825 0.596244 0.640767 O\n0.586354 0.104827 0.139905 O\n0.581724 0.096146 0.640105 O\n0.588021 0.599732 0.139485 O\n0.581906 0.596417 0.639970 O\n0.441678 0.405408 0.358516 O\n0.442574 0.403150 0.861448 O\n0.439058 0.905709 0.357671 O\n0.445272 0.903409 0.862069 O\n0.939093 0.405765 0.357773 O\n0.942645 0.401365 0.861441 O\n0.941728 0.905469 0.358665 O\n0.945584 0.895114 0.860668 O\n0.334940 0.282991 0.140396 O\n0.331468 0.294002 0.640241 O\n0.332535 0.782596 0.139714 O\n0.330002 0.794709 0.640987 O\n0.833975 0.282305 0.140363 O\n0.833804 0.296964 0.641383 O\n0.836319 0.783535 0.140700 O\n0.831980 0.793358 0.639840 O\n0.188955 0.201794 0.357507 O\n0.193195 0.210060 0.861479 O\n0.188376 0.705120 0.358927 O\n0.193894 0.716076 0.861219 O\n0.688584 0.205254 0.359092 O\n0.692310 0.207572 0.861526 O\n0.689120 0.701837 0.357616 O\n0.697528 0.707451 0.861484 O\n0.427620 0.056549 0.240350 O\n0.435749 0.058660 0.750885 O\n0.427441 0.558611 0.240870 O\n0.437810 0.560015 0.751367 O\n0.927558 0.058763 0.240869 O\n0.936267 0.058689 0.751475 O\n0.927797 0.556697 0.240499 O\n0.936637 0.568788 0.758791 O\n0.185540 0.442268 0.248609 O\n0.186277 0.444568 0.751593 O\n0.176413 0.931449 0.241784 O\n0.186047 0.939728 0.758531 O\n0.676580 0.431525 0.241892 O\n0.685836 0.440309 0.750438 O\n0.685645 0.942210 0.248642 O\n0.688329 0.941413 0.751319 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-O-Sr",
"density": 4.566136215310208,
"density_atomic": 0.07211916307653368,
"volume": 1996.6953838217112,
"volume_molar": 8.35026434459484,
"formula_full": "Sr24 Ca8 Fe32 O80",
"formula_reduced": "Sr3Ca(Fe2O5)2",
"formula_anonymous": "AB3C4D10",
"energy": -1065.95575431,
"energy_per_atom": -7.402470516041666,
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"energy_uncorrected": -938.80375431,
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"updated_at": "2021-11-28T01:36:38.419000Z",
"spacegroup": 1
},
{
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