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{
"id": "mp-759207",
"created_at": "2022-09-04T14:42:19.545038Z",
"structure_string": "Li1 Sb1 Te3 O12\n1.0\n5.118053 0.000000 0.000000\n0.000629 5.335464 0.000000\n-0.019001 -0.439768 7.387642\nLi Sb Te O\n1 1 3 12\ndirect\n0.497822 0.924111 0.788876 Li\n0.999517 0.003442 0.005741 Sb\n0.001876 0.005890 0.496862 Te\n0.499208 0.498912 0.002045 Te\n0.500631 0.500472 0.494395 Te\n0.330855 0.822608 0.047481 O\n0.685394 0.819141 0.563705 O\n0.188633 0.690745 0.429009 O\n0.797711 0.694208 0.927689 O\n0.637358 0.504626 0.249679 O\n0.375473 0.520383 0.744993 O\n0.184983 0.328165 0.062162 O\n0.812277 0.317740 0.567121 O\n0.317943 0.187995 0.431242 O\n0.680120 0.191168 0.931393 O\n0.866498 0.004191 0.256458 O\n0.129101 0.007756 0.743927 O\n",
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{
"id": "mp-676128",
"created_at": "2022-09-04T14:42:19.570850Z",
"structure_string": "Si6 N2 Cl18\n1.0\n9.401796 0.000000 0.000000\n-4.414943 -9.159022 0.000000\n-2.630554 0.597237 -10.564380\nSi N Cl\n6 2 18\ndirect\n0.683227 0.320445 0.201119 Si\n0.987572 0.268905 0.209522 Si\n0.193636 0.346640 0.560587 Si\n0.806364 0.653360 0.439413 Si\n0.012428 0.731095 0.790478 Si\n0.316773 0.679555 0.798881 Si\n0.822570 0.263014 0.237522 N\n0.177430 0.736986 0.762478 N\n0.962784 0.164944 0.044457 Cl\n0.552533 0.830918 0.855752 Cl\n0.333014 0.594020 0.611927 Cl\n0.085384 0.156156 0.352567 Cl\n0.555245 0.971408 0.446037 Cl\n0.288451 0.500228 0.901817 Cl\n0.021095 0.716243 0.389000 Cl\n0.670563 0.743352 0.321457 Cl\n0.817269 0.528710 0.779913 Cl\n0.182731 0.471290 0.220087 Cl\n0.329437 0.256648 0.678543 Cl\n0.978905 0.283757 0.611000 Cl\n0.711549 0.499772 0.098183 Cl\n0.444755 0.028592 0.553963 Cl\n0.914616 0.843844 0.647433 Cl\n0.666986 0.405980 0.388073 Cl\n0.447467 0.169082 0.144248 Cl\n0.037216 0.835056 0.955543 Cl\n",
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"elements": [
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"volume": 909.712034924134,
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"formula_full": "Si6 N2 Cl18",
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},
{
"id": "mp-1379329",
"created_at": "2022-09-04T14:42:19.602419Z",
"structure_string": "Ca3 Ta6 Fe4 O24\n1.0\n7.026822 0.000000 0.000000\n-2.575133 8.295562 0.000000\n-1.968476 -4.187098 9.503981\nCa Ta Fe O\n3 6 4 24\ndirect\n0.000000 0.500000 0.500000 Ca\n0.684346 0.689964 0.809174 Ca\n0.315654 0.310036 0.190826 Ca\n0.177874 0.658440 0.743036 Ta\n0.822126 0.341560 0.256964 Ta\n0.123007 0.093845 0.668236 Ta\n0.601698 0.244352 0.869017 Ta\n0.876993 0.906155 0.331764 Ta\n0.398302 0.755648 0.130983 Ta\n0.625227 0.042592 0.600113 Fe\n0.374773 0.957408 0.399887 Fe\n0.965265 0.807228 0.015012 Fe\n0.034735 0.192772 0.984988 Fe\n0.174504 0.320487 0.574832 O\n0.825496 0.679513 0.425168 O\n0.792410 0.478328 0.759212 O\n0.207590 0.521672 0.240788 O\n0.202341 0.714729 0.553071 O\n0.797659 0.285271 0.446929 O\n0.342552 0.037615 0.569146 O\n0.657448 0.962385 0.430854 O\n0.360744 0.260862 0.982267 O\n0.639256 0.739138 0.017733 O\n0.547159 0.216549 0.268953 O\n0.452841 0.783451 0.731047 O\n0.864511 0.979912 0.649401 O\n0.920040 0.935760 0.139697 O\n0.079960 0.064240 0.860303 O\n0.422449 0.852423 0.263688 O\n0.577551 0.147577 0.736312 O\n0.857116 0.565784 0.151524 O\n0.142884 0.434216 0.848476 O\n0.011703 0.755873 0.836883 O\n0.988297 0.244127 0.163117 O\n0.741584 0.152072 0.978934 O\n0.258416 0.847928 0.021066 O\n0.135489 0.020088 0.350599 O\n",
"nsites": 37,
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"elements": [
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"O"
],
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"density": 5.435071871359424,
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"volume": 554.0007150706001,
"volume_molar": 9.016946722421102,
"formula_full": "Ca3 Ta6 Fe4 O24",
"formula_reduced": "Ca3Ta6(FeO6)4",
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"energy": -236.84932517,
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{
"id": "mp-1210024",
"created_at": "2022-09-04T14:42:19.611917Z",
"structure_string": "Pr6 Ni20 P13\n1.0\n6.441252 -11.156576 0.000000\n6.441252 11.156576 0.000000\n0.000000 0.000000 3.843466\nPr Ni P\n6 20 13\ndirect\n0.186254 0.467029 0.000000 Pr\n0.532971 0.719224 0.000000 Pr\n0.280776 0.813746 0.000000 Pr\n0.719079 0.185848 0.500000 Pr\n0.814152 0.533231 0.500000 Pr\n0.466769 0.280921 0.500000 Pr\n0.088540 0.191317 0.000000 Ni\n0.808683 0.897224 0.000000 Ni\n0.102776 0.911460 0.000000 Ni\n0.333333 0.666667 0.500000 Ni\n0.918924 0.072118 0.500000 Ni\n0.927882 0.846807 0.500000 Ni\n0.153193 0.081076 0.500000 Ni\n0.666667 0.333333 0.000000 Ni\n0.414049 0.437123 0.000000 Ni\n0.562877 0.976926 0.000000 Ni\n0.023074 0.585951 0.000000 Ni\n0.243109 0.311664 0.500000 Ni\n0.688336 0.931445 0.500000 Ni\n0.068555 0.756891 0.500000 Ni\n0.433564 0.024261 0.500000 Ni\n0.975739 0.409304 0.500000 Ni\n0.590696 0.566436 0.500000 Ni\n0.924312 0.239511 0.000000 Ni\n0.760489 0.684801 0.000000 Ni\n0.315199 0.075688 0.000000 Ni\n0.387909 0.519217 0.500000 P\n0.480783 0.868691 0.500000 P\n0.131309 0.612091 0.500000 P\n0.042174 0.272766 0.500000 P\n0.727234 0.769408 0.500000 P\n0.230592 0.957826 0.500000 P\n0.518152 0.132165 0.000000 P\n0.867835 0.385987 0.000000 P\n0.614013 0.481848 0.000000 P\n0.766435 0.043782 0.000000 P\n0.956218 0.722653 0.000000 P\n0.277347 0.233565 0.000000 P\n0.000000 0.000000 0.000000 P\n",
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"density": 7.280548548819554,
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"volume": 552.4007477785312,
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"formula_full": "Pr6 Ni20 P13",
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"energy": -247.93526808,
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"spacegroup": 174
},
{
"id": "mp-1178610",
"created_at": "2022-09-04T14:42:19.567223Z",
"structure_string": "Zr2 N2 O12\n1.0\n3.638496 4.877097 0.000000\n-3.638496 4.877097 0.000000\n0.000000 2.336537 8.355145\nZr N O\n2 2 12\ndirect\n0.154474 0.154474 0.503803 Zr\n0.845526 0.845526 0.496197 Zr\n0.246540 0.246540 0.799474 N\n0.753460 0.753460 0.200526 N\n0.951966 0.951966 0.655162 O\n0.048034 0.048034 0.344838 O\n0.088818 0.532533 0.428371 O\n0.532533 0.088818 0.428371 O\n0.911182 0.467467 0.571629 O\n0.467467 0.911182 0.571629 O\n0.449715 0.449715 0.718708 O\n0.550285 0.550285 0.281292 O\n0.229765 0.229765 0.936091 O\n0.770235 0.770235 0.063909 O\n0.507548 0.507548 0.156656 O\n0.492452 0.492452 0.843344 O\n",
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],
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{
"id": "mp-605239",
"created_at": "2022-09-04T14:42:19.540142Z",
"structure_string": "K2 Ca8 Si16 H32 O56 F2\n1.0\n9.968225 0.000000 0.000000\n0.000000 9.968225 0.000000\n0.000000 0.000000 12.422813\nK Ca Si H O F\n2 8 16 32 56 2\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.709951 0.704130 0.000000 Ca\n0.204130 0.209951 0.500000 Ca\n0.295870 0.709951 0.000000 Ca\n0.209951 0.795870 0.500000 Ca\n0.795870 0.790049 0.500000 Ca\n0.290049 0.295870 0.000000 Ca\n0.790049 0.204130 0.500000 Ca\n0.704130 0.290049 0.000000 Ca\n0.543456 0.713853 0.243308 Si\n0.786147 0.956544 0.256692 Si\n0.713853 0.456544 0.243308 Si\n0.043456 0.786147 0.743308 Si\n0.786147 0.956544 0.743308 Si\n0.713853 0.456544 0.756692 Si\n0.956544 0.213853 0.256692 Si\n0.543456 0.713853 0.756692 Si\n0.213853 0.043456 0.743308 Si\n0.956544 0.213853 0.743308 Si\n0.213853 0.043456 0.256692 Si\n0.456544 0.286147 0.756692 Si\n0.043456 0.786147 0.256692 Si\n0.286147 0.543456 0.756692 Si\n0.286147 0.543456 0.243308 Si\n0.456544 0.286147 0.243308 Si\n0.898522 0.435247 0.600316 H\n0.435247 0.101478 0.399684 H\n0.410964 0.677809 0.469114 H\n0.398522 0.064753 0.899684 H\n0.822191 0.089036 0.030886 H\n0.910964 0.822191 0.030886 H\n0.435247 0.101478 0.600316 H\n0.589036 0.322191 0.469114 H\n0.564753 0.898522 0.600316 H\n0.822191 0.089036 0.969114 H\n0.101478 0.564753 0.399684 H\n0.177809 0.910964 0.969114 H\n0.064753 0.601478 0.100316 H\n0.677809 0.589036 0.530886 H\n0.089036 0.177809 0.969114 H\n0.398522 0.064753 0.100316 H\n0.910964 0.822191 0.969114 H\n0.322191 0.410964 0.469114 H\n0.935247 0.398522 0.899684 H\n0.601478 0.935247 0.899684 H\n0.898522 0.435247 0.399684 H\n0.564753 0.898522 0.399684 H\n0.677809 0.589036 0.469114 H\n0.101478 0.564753 0.600316 H\n0.322191 0.410964 0.530886 H\n0.935247 0.398522 0.100316 H\n0.601478 0.935247 0.100316 H\n0.064753 0.601478 0.899684 H\n0.589036 0.322191 0.530886 H\n0.410964 0.677809 0.530886 H\n0.177809 0.910964 0.030886 H\n0.089036 0.177809 0.030886 H\n0.023796 0.776382 0.387787 O\n0.661620 0.607715 0.717557 O\n0.838380 0.107715 0.782443 O\n0.698200 0.938786 0.111785 O\n0.223618 0.023796 0.387787 O\n0.476204 0.276382 0.112213 O\n0.198200 0.561214 0.611785 O\n0.276382 0.523796 0.887787 O\n0.661620 0.607715 0.282443 O\n0.938786 0.301800 0.111785 O\n0.976204 0.223618 0.612213 O\n0.373916 0.126084 0.750000 O\n0.723618 0.476204 0.887787 O\n0.061214 0.698200 0.888215 O\n0.976204 0.223618 0.387787 O\n0.126084 0.626084 0.750000 O\n0.523796 0.723618 0.112213 O\n0.873916 0.373916 0.250000 O\n0.373916 0.126084 0.250000 O\n0.873916 0.373916 0.750000 O\n0.223618 0.023796 0.612213 O\n0.392285 0.661620 0.717557 O\n0.161620 0.892285 0.782443 O\n0.338380 0.392285 0.717557 O\n0.838380 0.107715 0.217557 O\n0.161620 0.892285 0.217557 O\n0.938786 0.301800 0.888215 O\n0.023796 0.776382 0.612213 O\n0.698200 0.938786 0.888215 O\n0.061214 0.698200 0.111785 O\n0.301800 0.061214 0.888215 O\n0.626084 0.873916 0.250000 O\n0.126084 0.626084 0.250000 O\n0.392285 0.661620 0.282443 O\n0.776382 0.976204 0.387787 O\n0.626084 0.873916 0.750000 O\n0.801800 0.438786 0.611785 O\n0.301800 0.061214 0.111785 O\n0.523796 0.723618 0.887787 O\n0.198200 0.561214 0.388215 O\n0.892285 0.838380 0.217557 O\n0.892285 0.838380 0.782443 O\n0.438786 0.198200 0.388215 O\n0.561214 0.801800 0.611785 O\n0.607715 0.338380 0.282443 O\n0.723618 0.476204 0.112213 O\n0.107715 0.161620 0.217557 O\n0.338380 0.392285 0.282443 O\n0.107715 0.161620 0.782443 O\n0.276382 0.523796 0.112213 O\n0.438786 0.198200 0.611785 O\n0.607715 0.338380 0.717557 O\n0.776382 0.976204 0.612213 O\n0.476204 0.276382 0.887787 O\n0.561214 0.801800 0.388215 O\n0.801800 0.438786 0.388215 O\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.000000 F\n",
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"formula_full": "K2 Ca8 Si16 H32 O56 F2",
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},
{
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{
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