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{
"id": "mp-1028140",
"created_at": "2022-09-04T14:48:08.845402Z",
"structure_string": "Y1 Mg14 Mn1\n1.0\n6.452366 0.051271 0.000000\n-3.181781 5.511005 0.000000\n0.000000 0.000000 10.279132\nY Mg Mn\n1 14 1\ndirect\n0.160005 0.830002 0.125000 Y\n0.165214 0.332606 0.625000 Mg\n0.166919 0.833459 0.625000 Mg\n0.657364 0.337579 0.125000 Mg\n0.666148 0.331431 0.625000 Mg\n0.657364 0.819784 0.125000 Mg\n0.666148 0.834716 0.625000 Mg\n0.332944 0.172428 0.375809 Mg\n0.332944 0.172428 0.874191 Mg\n0.332944 0.660518 0.375809 Mg\n0.332944 0.660518 0.874191 Mg\n0.842111 0.171056 0.363704 Mg\n0.842111 0.171056 0.886296 Mg\n0.831446 0.665723 0.382140 Mg\n0.831446 0.665723 0.867860 Mg\n0.181948 0.340974 0.125000 Mn\n",
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{
"id": "mp-1185020",
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"structure_string": "La1 Ho1 Tl2\n1.0\n0.000000 3.891642 3.891642\n3.891642 0.000000 3.891642\n3.891642 3.891642 0.000000\nLa Ho Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Ho\n0.750000 0.750000 0.750000 Tl\n0.250000 0.250000 0.250000 Tl\n",
"nsites": 4,
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"formula_full": "La1 Ho1 Tl2",
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"updated_at": "2021-11-28T01:38:26.792000Z",
"spacegroup": 225
},
{
"id": "mp-1233593",
"created_at": "2022-09-04T14:48:08.852488Z",
"structure_string": "Ho2 Mg1 Ag2 W4 O16\n1.0\n0.297093 0.431591 -7.450161\n-4.176720 -5.927116 3.538883\n-4.067571 5.497035 2.923878\nHo Mg Ag W O\n2 1 2 4 16\ndirect\n0.985466 0.727413 0.297911 Ho\n0.029584 0.273453 0.738650 Ho\n0.816996 0.879427 0.967131 Mg\n0.506995 0.668089 0.522941 Ag\n0.461525 0.267960 0.353492 Ag\n0.988836 0.247698 0.257705 W\n0.023702 0.752949 0.772648 W\n0.482203 0.838185 0.152651 W\n0.524995 0.174440 0.872003 W\n0.792570 0.372543 0.140932 O\n0.180134 0.619912 0.868626 O\n0.234000 0.907847 0.649987 O\n0.772806 0.093854 0.387597 O\n0.638465 0.715588 0.146359 O\n0.373233 0.295683 0.829578 O\n0.304103 0.771348 0.294388 O\n0.676030 0.227199 0.719006 O\n0.884033 0.675265 0.942349 O\n0.096452 0.305696 0.063781 O\n0.079457 0.044517 0.270635 O\n0.905546 0.928119 0.739230 O\n0.656803 0.002697 0.989477 O\n0.336756 0.998543 0.023761 O\n0.820464 0.569026 0.504622 O\n0.183476 0.432728 0.530253 O\n",
"nsites": 25,
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"elements": [
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"Ag",
"W",
"O"
],
"chemical_system": "Ag-Ho-Mg-O-W",
"density": 7.6521096373522015,
"density_atomic": 0.0737902471476882,
"volume": 338.79816054774165,
"volume_molar": 8.161160848190315,
"formula_full": "Ho2 Mg1 Ag2 W4 O16",
"formula_reduced": "Ho2MgAg2(WO4)4",
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"energy": -205.99176556,
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"updated_at": "2021-11-28T01:38:26.206000Z",
"spacegroup": 1
},
{
"id": "mp-972032",
"created_at": "2022-09-04T14:48:08.855667Z",
"structure_string": "Tl2 I6 O18\n1.0\n5.716234 -5.012270 0.000000\n5.716234 5.012270 0.000000\n1.321232 0.000000 7.486823\nTl I O\n2 6 18\ndirect\n0.175652 0.175652 0.175652 Tl\n0.824348 0.824348 0.824348 Tl\n0.716274 0.125073 0.420182 I\n0.420182 0.716274 0.125073 I\n0.125073 0.420182 0.716274 I\n0.283726 0.874927 0.579818 I\n0.579818 0.283726 0.874927 I\n0.874927 0.579818 0.283726 I\n0.782053 0.257317 0.582202 O\n0.582202 0.782053 0.257317 O\n0.257317 0.582202 0.782053 O\n0.217947 0.742683 0.417798 O\n0.417798 0.217947 0.742683 O\n0.742683 0.417798 0.217947 O\n0.686030 0.914505 0.571065 O\n0.571065 0.686030 0.914505 O\n0.914505 0.571065 0.686030 O\n0.313970 0.085495 0.428935 O\n0.428935 0.313970 0.085495 O\n0.085495 0.428935 0.313970 O\n0.932421 0.039871 0.303473 O\n0.303473 0.932421 0.039871 O\n0.039871 0.303473 0.932421 O\n0.067579 0.960129 0.696527 O\n0.696527 0.067579 0.960129 O\n0.960129 0.696527 0.067579 O\n",
"nsites": 26,
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"elements": [
"Tl",
"I",
"O"
],
"chemical_system": "I-O-Tl",
"density": 5.644025890677322,
"density_atomic": 0.06060400567939269,
"volume": 429.01454629162964,
"volume_molar": 9.936869176368193,
"formula_full": "Tl2 I6 O18",
"formula_reduced": "Tl(IO3)3",
"formula_anonymous": "AB3C9",
"energy": -124.98627864,
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"updated_at": "2021-11-28T01:38:38.405000Z",
"spacegroup": 148
},
{
"id": "mp-3190",
"created_at": "2022-09-04T14:48:08.867391Z",
"structure_string": "Er1 Fe2 B2\n1.0\n-1.802082 1.802082 4.630205\n1.802082 -1.802082 4.630205\n1.802082 1.802082 -4.630205\nEr Fe B\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.656616 0.656616 0.000000 B\n0.343384 0.343384 0.000000 B\n",
"nsites": 5,
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"elements": [
"Er",
"Fe",
"B"
],
"chemical_system": "B-Er-Fe",
"density": 8.298256699419232,
"density_atomic": 0.08313055804416482,
"volume": 60.146354332706956,
"volume_molar": 7.244196239847943,
"formula_full": "Er1 Fe2 B2",
"formula_reduced": "Er(FeB)2",
"formula_anonymous": "AB2C2",
"energy": -37.11947076,
"energy_per_atom": -7.423894152,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:32.531000Z",
"spacegroup": 139
},
{
"id": "mp-1186609",
"created_at": "2022-09-04T14:48:15.926948Z",
"structure_string": "Pm1 Mg1 Tl2\n1.0\n0.000000 3.779438 3.779438\n3.779438 0.000000 3.779438\n3.779438 3.779438 0.000000\nPm Mg Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
"nsites": 4,
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"elements": [
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"Mg",
"Tl"
],
"chemical_system": "Mg-Pm-Tl",
"density": 8.890354103995604,
"density_atomic": 0.037046596884543107,
"volume": 107.9721306781869,
"volume_molar": 16.255584227528896,
"formula_full": "Pm1 Mg1 Tl2",
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"formula_anonymous": "ABC2",
"energy": -12.06169116,
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"updated_at": "2021-11-28T01:40:04.536000Z",
"spacegroup": 225
},
{
"id": "mp-753327",
"created_at": "2022-09-04T14:48:08.836593Z",
"structure_string": "Li4 Si4 Bi4 O16\n1.0\n4.924821 0.000000 0.000000\n0.000000 6.825244 0.000000\n0.000000 0.000000 10.791320\nLi Si Bi O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.895756 0.750000 0.580429 Si\n0.604244 0.750000 0.080429 Si\n0.395756 0.250000 0.919571 Si\n0.104244 0.250000 0.419571 Si\n0.949914 0.250000 0.721709 Bi\n0.550086 0.250000 0.221709 Bi\n0.449914 0.750000 0.778291 Bi\n0.050086 0.750000 0.278291 Bi\n0.753985 0.750000 0.441948 O\n0.755771 0.937215 0.658343 O\n0.755771 0.562785 0.658343 O\n0.724841 0.250000 0.923474 O\n0.775159 0.250000 0.423474 O\n0.744229 0.562785 0.158343 O\n0.744229 0.937215 0.158343 O\n0.746015 0.750000 0.941948 O\n0.253985 0.250000 0.058052 O\n0.255771 0.437215 0.841657 O\n0.255771 0.062785 0.841657 O\n0.224841 0.750000 0.576526 O\n0.275159 0.750000 0.076526 O\n0.244229 0.062785 0.341657 O\n0.244229 0.437215 0.341657 O\n0.246015 0.250000 0.558052 O\n",
"nsites": 28,
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"elements": [
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],
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"volume": 362.72977204706126,
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"formula_full": "Li4 Si4 Bi4 O16",
"formula_reduced": "LiSiBiO4",
"formula_anonymous": "ABCD4",
"energy": -194.77193458,
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},
{
"id": "mp-1273581",
"created_at": "2022-09-04T14:48:08.840948Z",
"structure_string": "Li3 Fe3 O8\n1.0\n5.091928 -1.658847 2.358598\n1.592869 -5.716844 -0.002593\n1.648612 -2.621772 -4.963247\nLi Fe O\n3 3 8\ndirect\n0.999157 0.000543 0.999821 Li\n0.155378 0.222393 0.399826 Li\n0.842828 0.778742 0.599754 Li\n0.498948 0.000592 0.999793 Fe\n0.499019 0.500571 0.499639 Fe\n0.498966 0.500675 0.999736 Fe\n0.287144 0.952137 0.254194 O\n0.301482 0.948126 0.802160 O\n0.286453 0.506940 0.253917 O\n0.263390 0.502668 0.731441 O\n0.711149 0.048837 0.745414 O\n0.696864 0.052894 0.197538 O\n0.711689 0.494140 0.745593 O\n0.734547 0.498496 0.268254 O\n",
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"elements": [
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],
"chemical_system": "Fe-Li-O",
"density": 3.655230039994618,
"density_atomic": 0.09741400986646888,
"volume": 143.71649436452338,
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"formula_full": "Li3 Fe3 O8",
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"energy": -93.1824411,
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"updated_at": "2021-11-28T01:38:29.085000Z",
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{
"id": "mp-1210494",
"created_at": "2022-09-04T14:48:08.845893Z",
"structure_string": "Pr46 Cd8 Ni14\n1.0\n4.959173 -8.589540 0.000000\n4.959173 8.589540 0.000000\n0.000000 0.000000 22.429742\nPr Cd Ni\n46 8 14\ndirect\n0.206033 0.412065 0.719866 Pr\n0.206033 0.793967 0.719866 Pr\n0.793967 0.587935 0.219866 Pr\n0.587935 0.793967 0.719866 Pr\n0.793967 0.206033 0.219866 Pr\n0.412065 0.206033 0.219866 Pr\n0.793172 0.586343 0.946864 Pr\n0.793172 0.206828 0.946864 Pr\n0.206828 0.413657 0.446864 Pr\n0.413657 0.206828 0.946864 Pr\n0.206828 0.793172 0.446864 Pr\n0.586343 0.793172 0.446864 Pr\n0.211044 0.422088 0.990540 Pr\n0.211044 0.788956 0.990540 Pr\n0.788956 0.577912 0.490540 Pr\n0.577912 0.788956 0.990540 Pr\n0.788956 0.211044 0.490540 Pr\n0.422088 0.211044 0.490540 Pr\n0.873024 0.746048 0.633748 Pr\n0.873024 0.126976 0.633748 Pr\n0.126976 0.253952 0.133748 Pr\n0.253952 0.126976 0.633748 Pr\n0.126976 0.873024 0.133748 Pr\n0.746048 0.873024 0.133748 Pr\n0.457561 0.915123 0.855811 Pr\n0.457561 0.542439 0.855811 Pr\n0.542439 0.084877 0.355811 Pr\n0.084877 0.542439 0.855811 Pr\n0.542439 0.457561 0.355811 Pr\n0.915123 0.457561 0.355811 Pr\n0.000000 0.000000 0.998701 Pr\n0.000000 0.000000 0.498701 Pr\n0.460439 0.920879 0.585832 Pr\n0.460439 0.539561 0.585832 Pr\n0.539561 0.079121 0.085832 Pr\n0.079121 0.539561 0.585832 Pr\n0.539561 0.460439 0.085832 Pr\n0.920879 0.460439 0.085832 Pr\n0.797166 0.594333 0.782442 Pr\n0.797166 0.202834 0.782442 Pr\n0.202834 0.405667 0.282442 Pr\n0.405667 0.202834 0.782442 Pr\n0.202834 0.797166 0.282442 Pr\n0.594333 0.797166 0.282442 Pr\n0.666667 0.333333 0.645586 Pr\n0.333333 0.666667 0.145586 Pr\n0.000000 0.000000 0.749054 Cd\n0.000000 0.000000 0.249054 Cd\n0.106557 0.213113 0.863132 Cd\n0.106557 0.893443 0.863132 Cd\n0.893443 0.786887 0.363132 Cd\n0.786887 0.893443 0.863132 Cd\n0.893443 0.106557 0.363132 Cd\n0.213113 0.106557 0.363132 Cd\n0.521211 0.042422 0.710637 Ni\n0.521211 0.478789 0.710637 Ni\n0.478789 0.957578 0.210637 Ni\n0.957578 0.478789 0.710637 Ni\n0.478789 0.521211 0.210637 Ni\n0.042422 0.521211 0.210637 Ni\n0.666667 0.333333 0.863270 Ni\n0.333333 0.666667 0.363270 Ni\n0.142780 0.285560 0.564497 Ni\n0.142780 0.857220 0.564497 Ni\n0.857220 0.714440 0.064497 Ni\n0.714440 0.857220 0.564497 Ni\n0.857220 0.142780 0.064497 Ni\n0.285560 0.142780 0.064497 Ni\n",
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"density": 7.1281199869676986,
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"formula_full": "Pr46 Cd8 Ni14",
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"energy": -323.02532926,
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{
"id": "mp-1076428",
"created_at": "2022-09-04T14:48:08.860668Z",
"structure_string": "Sr20 Ca12 Fe16 Co16 O80\n1.0\n-0.008749 -0.008061 10.797821\n11.247176 0.006548 -0.008561\n-5.610154 15.828867 -5.405059\nSr Ca Fe Co O\n20 12 16 16 80\ndirect\n0.305926 0.061148 0.609036 Sr\n0.310001 0.562025 0.609272 Sr\n0.808011 0.068428 0.610018 Sr\n0.808856 0.562537 0.610144 Sr\n0.199117 0.434423 0.386328 Sr\n0.198149 0.440028 0.894118 Sr\n0.697426 0.435941 0.388297 Sr\n0.694784 0.937817 0.386485 Sr\n0.700747 0.935796 0.894082 Sr\n0.055843 0.295992 0.610686 Sr\n0.058344 0.797321 0.610353 Sr\n0.559612 0.298998 0.610631 Sr\n0.558193 0.792839 0.610255 Sr\n0.448754 0.203636 0.387101 Sr\n0.451247 0.208021 0.893154 Sr\n0.445788 0.699790 0.386061 Sr\n0.446772 0.706686 0.894078 Sr\n0.942269 0.202597 0.386766 Sr\n0.951147 0.205459 0.893648 Sr\n0.946076 0.702959 0.385962 Sr\n0.303650 0.066721 0.105712 Ca\n0.299128 0.570787 0.105754 Ca\n0.805239 0.065328 0.106058 Ca\n0.802460 0.569026 0.105309 Ca\n0.194330 0.927893 0.389526 Ca\n0.198696 0.933190 0.896198 Ca\n0.699241 0.433557 0.895800 Ca\n0.057380 0.286242 0.107330 Ca\n0.051794 0.788217 0.106243 Ca\n0.553341 0.288360 0.106195 Ca\n0.548611 0.790399 0.106530 Ca\n0.949686 0.710732 0.896658 Ca\n0.104301 0.085564 0.247318 Fe\n0.111372 0.090819 0.754633 Fe\n0.102072 0.588679 0.242199 Fe\n0.106640 0.596137 0.753098 Fe\n0.601267 0.085983 0.241537 Fe\n0.608692 0.093705 0.750645 Fe\n0.603457 0.587934 0.243803 Fe\n0.612604 0.591404 0.755767 Fe\n0.353318 0.405862 0.242052 Fe\n0.360250 0.409522 0.751329 Fe\n0.350691 0.907652 0.247411 Fe\n0.358106 0.909892 0.755080 Fe\n0.853944 0.407572 0.244316 Fe\n0.858002 0.415437 0.758073 Fe\n0.853757 0.905646 0.242648 Fe\n0.861838 0.907215 0.751775 Fe\n0.011464 0.000864 0.006076 Co\n0.002365 0.998477 0.496300 Co\n0.006874 0.502141 0.004045 Co\n0.005021 0.499489 0.498702 Co\n0.508320 0.001757 0.005757 Co\n0.505202 0.999447 0.498614 Co\n0.509492 0.505005 0.007560 Co\n0.505338 0.498915 0.498372 Co\n0.260951 0.251397 0.005650 Co\n0.253393 0.248578 0.496475 Co\n0.256954 0.754375 0.006341 Co\n0.254516 0.748052 0.499031 Co\n0.760692 0.257089 0.009562 Co\n0.753401 0.251733 0.498916 Co\n0.756775 0.750951 0.002949 Co\n0.753893 0.749645 0.499471 Co\n0.118171 0.110069 0.488554 O\n0.130160 0.115584 0.991714 O\n0.131041 0.627322 0.491861 O\n0.122470 0.630623 0.991211 O\n0.623091 0.125457 0.490522 O\n0.637048 0.134207 0.996613 O\n0.622674 0.620163 0.491036 O\n0.623452 0.616324 0.993337 O\n0.137422 0.383515 0.018594 O\n0.134898 0.369544 0.504472 O\n0.132186 0.883490 0.013655 O\n0.130869 0.876091 0.504189 O\n0.641238 0.384820 0.019178 O\n0.633450 0.377217 0.506980 O\n0.637293 0.883806 0.016415 O\n0.627235 0.881044 0.505516 O\n0.367907 0.113643 0.488815 O\n0.379251 0.117601 0.993381 O\n0.374917 0.617484 0.489780 O\n0.374009 0.623747 0.995582 O\n0.871599 0.122526 0.490812 O\n0.886004 0.115232 0.995858 O\n0.876525 0.622488 0.490820 O\n0.873238 0.613268 0.989410 O\n0.392934 0.390737 0.015583 O\n0.385737 0.379362 0.506571 O\n0.384103 0.883900 0.019040 O\n0.373377 0.870715 0.503710 O\n0.881596 0.376224 0.014555 O\n0.882132 0.377399 0.507097 O\n0.890008 0.883483 0.016583 O\n0.885013 0.886793 0.504483 O\n0.095185 0.103720 0.142580 O\n0.085929 0.093683 0.644801 O\n0.086684 0.604686 0.137197 O\n0.081397 0.594448 0.642570 O\n0.591508 0.104279 0.137992 O\n0.578721 0.092865 0.639010 O\n0.592232 0.608158 0.140642 O\n0.588481 0.594945 0.646851 O\n0.435937 0.404641 0.351559 O\n0.449388 0.406166 0.860051 O\n0.437572 0.909155 0.358269 O\n0.447493 0.907768 0.864017 O\n0.939105 0.408340 0.354463 O\n0.944427 0.405378 0.865633 O\n0.941675 0.906500 0.353267 O\n0.948297 0.895752 0.860096 O\n0.342513 0.282784 0.139449 O\n0.330620 0.296424 0.640241 O\n0.338037 0.786102 0.144390 O\n0.331931 0.798483 0.644592 O\n0.845126 0.283398 0.141096 O\n0.835625 0.304081 0.649350 O\n0.840819 0.784031 0.138894 O\n0.832819 0.798294 0.641030 O\n0.188276 0.199562 0.357403 O\n0.194908 0.209502 0.861611 O\n0.185234 0.704151 0.351440 O\n0.193966 0.715389 0.858839 O\n0.685049 0.197221 0.350010 O\n0.691792 0.213864 0.857481 O\n0.686668 0.698518 0.354017 O\n0.700112 0.707749 0.863458 O\n0.420513 0.059913 0.239262 O\n0.431693 0.063683 0.752163 O\n0.421120 0.561446 0.237784 O\n0.432595 0.566392 0.752025 O\n0.921420 0.062312 0.239335 O\n0.932256 0.064517 0.752392 O\n0.921596 0.562231 0.238597 O\n0.930688 0.573866 0.760617 O\n0.171833 0.429910 0.238814 O\n0.182980 0.440803 0.753049 O\n0.169555 0.926178 0.246885 O\n0.181820 0.935067 0.760133 O\n0.672445 0.428337 0.239551 O\n0.679861 0.434188 0.760119 O\n0.672393 0.927868 0.238936 O\n0.685075 0.939539 0.752824 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.621400841799303,
"density_atomic": 0.07491252395450353,
"volume": 1922.2420017172994,
"volume_molar": 8.038897159115097,
"formula_full": "Sr20 Ca12 Fe16 Co16 O80",
"formula_reduced": "Sr5Ca3Fe4(CoO5)4",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1025.98852889,
"energy_per_atom": -7.1249203395138885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -908.72452889,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 129.9412232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.926000Z",
"spacegroup": 1
},
{
"id": "mp-1022946",
"created_at": "2022-09-04T14:48:08.875314Z",
"structure_string": "Mg12 Mn2 Cd2\n1.0\n5.004817 0.000000 0.000000\n0.000000 6.236838 0.000000\n0.000000 0.000000 10.844970\nMg Mn Cd\n12 2 2\ndirect\n0.000000 0.250578 0.083256 Mg\n0.000000 0.749422 0.083256 Mg\n0.000000 0.000000 0.333428 Mg\n0.500000 0.744347 0.413847 Mg\n0.500000 0.255653 0.413847 Mg\n0.500000 0.000000 0.167576 Mg\n0.000000 0.750578 0.583256 Mg\n0.000000 0.249422 0.583256 Mg\n0.000000 0.500000 0.833428 Mg\n0.500000 0.244347 0.913847 Mg\n0.500000 0.755653 0.913847 Mg\n0.500000 0.500000 0.667576 Mg\n0.000000 0.500000 0.334070 Mn\n0.000000 0.000000 0.834070 Mn\n0.500000 0.500000 0.170720 Cd\n0.500000 0.000000 0.670720 Cd\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mn",
"Cd"
],
"chemical_system": "Cd-Mg-Mn",
"density": 3.0724920500753132,
"density_atomic": 0.04726492378423018,
"volume": 338.5174188165804,
"volume_molar": 12.74124716140825,
"formula_full": "Mg12 Mn2 Cd2",
"formula_reduced": "Mg6MnCd",
"formula_anonymous": "ABC6",
"energy": -38.23574048,
"energy_per_atom": -2.38973378,
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"updated_at": "2021-11-28T01:38:34.468000Z",
"spacegroup": 38
},
{
"id": "mp-1101222",
"created_at": "2022-09-04T14:48:08.896047Z",
"structure_string": "V4 O3 F9\n1.0\n-5.180514 0.000000 0.000000\n0.103680 5.415668 0.000000\n-0.005872 -0.325543 -7.571466\nV O F\n4 3 9\ndirect\n0.522143 0.511040 0.495655 V\n0.518996 0.526946 0.003780 V\n0.998645 0.996014 0.499277 V\n0.026539 0.020094 0.995103 V\n0.274835 0.212625 0.962981 O\n0.711429 0.775024 0.036353 O\n0.782675 0.692637 0.459356 O\n0.095717 0.990013 0.250345 F\n0.208583 0.310572 0.542916 F\n0.204257 0.705996 0.944312 F\n0.298069 0.800961 0.554334 F\n0.393664 0.506011 0.249110 F\n0.593677 0.477561 0.750467 F\n0.694174 0.191478 0.448043 F\n0.777570 0.278722 0.058435 F\n0.899026 0.004303 0.749532 F\n",
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"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.304666797337321,
"density_atomic": 0.07532083428852204,
"volume": 212.42462528642227,
"volume_molar": 7.995318714781815,
"formula_full": "V4 O3 F9",
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"formula_anonymous": "A3B4C9",
"energy": -115.46671688,
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"updated_at": "2021-11-28T01:38:27.284000Z",
"spacegroup": 1
}
]
}