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{
"id": "mp-1206474",
"created_at": "2022-09-04T14:48:30.485270Z",
"structure_string": "Pr2 I2 O1\n1.0\n4.388034 0.000000 0.000000\n0.000000 4.388034 0.000000\n0.000000 0.000000 14.678452\nPr I O\n2 2 1\ndirect\n0.500000 0.500000 0.147467 Pr\n0.500000 0.500000 0.852533 Pr\n0.500000 0.500000 0.649993 I\n0.500000 0.500000 0.350007 I\n0.500000 0.500000 0.000000 O\n",
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"volume": 282.6312797180779,
"volume_molar": 34.04090699282396,
"formula_full": "Pr2 I2 O1",
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{
"id": "mp-831167",
"created_at": "2022-09-04T14:48:31.184179Z",
"structure_string": "Li4 Mn4 P16 O48\n1.0\n13.052496 0.000000 0.000000\n0.000000 7.371036 0.000000\n0.000000 7.291665 9.466607\nLi Mn P O\n4 4 16 48\ndirect\n0.212459 0.952000 0.025525 Li\n0.712459 0.048000 0.474475 Li\n0.287541 0.952000 0.525525 Li\n0.787541 0.048000 0.974475 Li\n0.288948 0.564703 0.431091 Mn\n0.788948 0.435297 0.068909 Mn\n0.211052 0.564703 0.931091 Mn\n0.711052 0.435297 0.568909 Mn\n0.622081 0.819706 0.255908 P\n0.126598 0.417592 0.695926 P\n0.907397 0.460371 0.708552 P\n0.902110 0.064738 0.229853 P\n0.402110 0.935262 0.270147 P\n0.407397 0.539629 0.791448 P\n0.626598 0.582408 0.804074 P\n0.122081 0.180294 0.244092 P\n0.877919 0.819706 0.755908 P\n0.373402 0.417592 0.195926 P\n0.592603 0.460371 0.208552 P\n0.597890 0.064738 0.729853 P\n0.097890 0.935262 0.770147 P\n0.092603 0.539629 0.291448 P\n0.873402 0.582408 0.304074 P\n0.377919 0.180294 0.744092 P\n0.877846 0.813189 0.294024 O\n0.895469 0.212108 0.825881 O\n0.416066 0.398217 0.731267 O\n0.325060 0.840625 0.220275 O\n0.693788 0.966885 0.136550 O\n0.135704 0.355436 0.839299 O\n0.649885 0.734905 0.403169 O\n0.892691 0.237303 0.067831 O\n0.514320 0.960360 0.213982 O\n0.015544 0.526973 0.625810 O\n0.206310 0.566904 0.584853 O\n0.328024 0.426113 0.910126 O\n0.828024 0.573887 0.589874 O\n0.014320 0.039640 0.286018 O\n0.706310 0.433096 0.915147 O\n0.392691 0.762697 0.432169 O\n0.515544 0.473027 0.874190 O\n0.149885 0.265095 0.096831 O\n0.635704 0.644564 0.660701 O\n0.193788 0.033115 0.363450 O\n0.825060 0.159375 0.279725 O\n0.916066 0.601783 0.768733 O\n0.377846 0.186811 0.205976 O\n0.395469 0.787892 0.674119 O\n0.604531 0.212108 0.325881 O\n0.622154 0.813189 0.794024 O\n0.083934 0.398217 0.231267 O\n0.174940 0.840625 0.720275 O\n0.806212 0.966885 0.636550 O\n0.364296 0.355436 0.339299 O\n0.850115 0.734905 0.903169 O\n0.484456 0.526973 0.125810 O\n0.607309 0.237303 0.567831 O\n0.293690 0.566904 0.084853 O\n0.985680 0.960360 0.713982 O\n0.171976 0.426113 0.410126 O\n0.671976 0.573887 0.089874 O\n0.793690 0.433096 0.415147 O\n0.984456 0.473027 0.374190 O\n0.485680 0.039640 0.786018 O\n0.107309 0.762697 0.932169 O\n0.350115 0.265095 0.596831 O\n0.864296 0.644564 0.160701 O\n0.306212 0.033115 0.863450 O\n0.674940 0.159375 0.779725 O\n0.583934 0.601783 0.268733 O\n0.104531 0.787892 0.174119 O\n0.122154 0.186811 0.705976 O\n",
"nsites": 72,
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"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.754967842666509,
"density_atomic": 0.07905257980979404,
"volume": 910.7862156205018,
"volume_molar": 7.617892767686629,
"formula_full": "Li4 Mn4 P16 O48",
"formula_reduced": "LiMn(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -547.7695142,
"energy_per_atom": -7.607909919444444,
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"spacegroup": 14
},
{
"id": "mp-744190",
"created_at": "2022-09-04T14:48:15.814801Z",
"structure_string": "K4 Mo4 H24 C8 N2 O6 F18\n1.0\n6.418058 -10.648843 0.000000\n6.418058 10.648843 0.000000\n0.000000 0.000000 6.476062\nK Mo H C N O F\n4 4 24 8 2 6 18\ndirect\n0.282272 0.782272 0.070450 K\n0.782272 0.282272 0.929550 K\n0.997813 0.497813 0.415858 K\n0.497813 0.997813 0.584142 K\n0.148109 0.855007 0.564946 Mo\n0.855007 0.148109 0.435054 Mo\n0.648109 0.355007 0.435054 Mo\n0.355007 0.648109 0.564946 Mo\n0.350286 0.382131 0.232203 H\n0.382131 0.350286 0.767797 H\n0.850286 0.882131 0.767797 H\n0.882131 0.850286 0.232203 H\n0.191427 0.341836 0.214213 H\n0.341836 0.191427 0.785787 H\n0.691427 0.841836 0.785787 H\n0.841836 0.691427 0.214213 H\n0.293952 0.437200 0.022468 H\n0.437200 0.293952 0.977532 H\n0.793952 0.937200 0.977532 H\n0.937200 0.793952 0.022468 H\n0.142811 0.124576 0.234533 H\n0.124576 0.142811 0.765467 H\n0.642811 0.624576 0.765467 H\n0.624576 0.642811 0.234533 H\n0.302090 0.164056 0.235363 H\n0.164056 0.302090 0.764637 H\n0.802090 0.664056 0.764637 H\n0.664056 0.802090 0.235363 H\n0.204692 0.064155 0.042279 H\n0.064155 0.204692 0.957721 H\n0.704692 0.564155 0.957721 H\n0.564155 0.704692 0.042279 H\n0.273911 0.360846 0.127026 C\n0.360846 0.273911 0.872974 C\n0.773911 0.860846 0.872974 C\n0.860846 0.773911 0.127026 C\n0.222325 0.143046 0.138977 C\n0.143046 0.222325 0.861023 C\n0.722325 0.643046 0.861023 C\n0.643046 0.722325 0.138977 C\n0.250182 0.250182 0.000000 N\n0.750182 0.750182 0.000000 N\n0.065069 0.932693 0.553840 O\n0.932693 0.065069 0.446160 O\n0.565069 0.432693 0.446160 O\n0.432693 0.565069 0.553840 O\n0.012692 0.512692 0.968765 O\n0.512692 0.012692 0.031235 O\n0.258570 0.945856 0.797872 F\n0.945856 0.258570 0.202128 F\n0.758570 0.445856 0.202128 F\n0.445856 0.758570 0.797872 F\n0.044196 0.725751 0.758093 F\n0.725751 0.044196 0.241907 F\n0.544196 0.225751 0.241907 F\n0.225751 0.544196 0.758093 F\n0.076021 0.739356 0.331708 F\n0.739356 0.076021 0.668292 F\n0.576021 0.239356 0.668292 F\n0.239356 0.576021 0.331708 F\n0.284127 0.953290 0.374271 F\n0.953290 0.284127 0.625729 F\n0.784127 0.453290 0.625729 F\n0.453290 0.784127 0.374271 F\n0.258457 0.758457 0.592335 F\n0.758457 0.258457 0.407665 F\n",
"nsites": 66,
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"elements": [
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"Mo",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-K-Mo-N-O",
"density": 2.1129961252850578,
"density_atomic": 0.07455845162889309,
"volume": 885.2115160399,
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"formula_full": "K4 Mo4 H24 C8 N2 O6 F18",
"formula_reduced": "K2Mo2H12C4N(OF3)3",
"formula_anonymous": "AB2C2D3E4F9G12",
"energy": -371.22327718,
"energy_per_atom": -5.624595108787879,
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"updated_at": "2021-11-28T01:39:59.571000Z",
"spacegroup": 39
},
{
"id": "mp-1192721",
"created_at": "2022-09-04T14:48:30.918249Z",
"structure_string": "La12 Ir4 Br12\n1.0\n-6.130126 6.130126 6.130126\n6.130126 -6.130126 6.130126\n6.130126 6.130126 -6.130126\nLa Ir Br\n12 4 12\ndirect\n0.265917 0.750000 0.234083 La\n0.484083 0.750000 0.015917 La\n0.234083 0.468166 0.484083 La\n0.015917 0.031834 0.265917 La\n0.234083 0.265917 0.750000 La\n0.015917 0.484083 0.750000 La\n0.484083 0.234083 0.468166 La\n0.265917 0.015917 0.031834 La\n0.750000 0.234083 0.265917 La\n0.750000 0.015917 0.484083 La\n0.468166 0.484083 0.234083 La\n0.031834 0.265917 0.015917 La\n0.500000 0.000000 0.250000 Ir\n0.250000 0.500000 0.000000 Ir\n0.000000 0.250000 0.500000 Ir\n0.250000 0.250000 0.250000 Ir\n0.250000 0.993774 0.506226 Br\n0.512452 0.506226 0.756226 Br\n0.250000 0.756226 0.743774 Br\n0.987548 0.743774 0.993774 Br\n0.993774 0.506226 0.250000 Br\n0.743774 0.993774 0.987548 Br\n0.756226 0.743774 0.250000 Br\n0.506226 0.756226 0.512452 Br\n0.506226 0.250000 0.993774 Br\n0.756226 0.512452 0.506226 Br\n0.743774 0.250000 0.756226 Br\n0.993774 0.987548 0.743774 Br\n",
"nsites": 28,
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"elements": [
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"formula_full": "La12 Ir4 Br12",
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"spacegroup": 214
},
{
"id": "mp-976885",
"created_at": "2022-09-04T14:48:31.360543Z",
"structure_string": "Li4 Mg2\n1.0\n5.270987 -2.659492 0.000000\n5.270987 2.659492 0.000000\n3.929133 0.000000 4.406599\nLi Mg\n4 2\ndirect\n0.333330 0.000000 0.666670 Li\n0.666670 0.333330 0.000000 Li\n0.000000 0.666670 0.333330 Li\n0.500000 0.500000 0.500000 Li\n0.833293 0.833293 0.833293 Mg\n0.166707 0.166707 0.166707 Mg\n",
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"elements": [
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],
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"updated_at": "2021-11-28T01:39:59.603000Z",
"spacegroup": 155
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{
"id": "mp-22878",
"created_at": "2022-09-04T14:48:16.344440Z",
"structure_string": "Mn2 Bi2\n1.0\n2.062927 -3.573094 0.000000\n2.062927 3.573094 0.000000\n0.000000 0.000000 6.914108\nMn Bi\n2 2\ndirect\n0.666667 0.333333 0.750000 Mn\n0.333333 0.666667 0.250000 Mn\n0.000000 0.000000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 4,
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"elements": [
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"density": 8.599127343758049,
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"formula_full": "Mn2 Bi2",
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{
"id": "mp-1177614",
"created_at": "2022-09-04T14:48:31.242871Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n9.794121 0.000000 0.000000\n0.303923 9.821671 0.000000\n0.805964 0.787677 9.839046\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.249575 0.513143 0.980787 Li\n0.387691 0.259157 0.009149 Li\n0.475116 0.569031 0.770688 Li\n0.176104 0.731868 0.776401 Li\n0.612151 0.968960 0.753418 Li\n0.832622 0.746516 0.621082 Li\n0.733695 0.015821 0.489455 Li\n0.533132 0.233296 0.439669 Li\n0.975447 0.916673 0.312792 Li\n0.824521 0.225814 0.268186 Li\n0.183102 0.375558 0.246204 Li\n0.016023 0.671876 0.087953 Li\n0.994285 0.468578 0.523639 Mn\n0.510115 0.533110 0.469390 Mn\n0.492909 0.756445 0.249585 Mn\n0.720177 0.741308 0.028634 Mn\n0.786967 0.250562 0.970390 V\n0.006140 0.249960 0.748582 V\n0.219962 0.026787 0.751248 V\n0.276754 0.967120 0.252249 V\n0.404920 0.823513 0.950267 P\n0.897841 0.947086 0.826095 P\n0.934152 0.550888 0.842546 P\n0.307648 0.343246 0.679458 P\n0.701937 0.327081 0.661237 P\n0.424105 0.838497 0.555602 P\n0.066608 0.150012 0.450629 P\n0.797710 0.678024 0.347261 P\n0.195088 0.650157 0.312439 P\n0.578432 0.447107 0.158588 P\n0.590102 0.054505 0.185942 P\n0.097703 0.172713 0.051607 P\n0.853117 0.874953 0.967859 O\n0.562880 0.827024 0.916888 O\n0.796055 0.608426 0.899337 O\n0.343566 0.959054 0.887777 O\n0.343428 0.696053 0.901298 O\n0.930835 0.389386 0.874574 O\n0.058777 0.602030 0.907948 O\n0.124640 0.161694 0.892298 O\n0.874682 0.106077 0.836172 O\n0.676242 0.305939 0.818415 O\n0.052768 0.910071 0.798596 O\n0.356672 0.408182 0.801767 O\n0.810288 0.908147 0.714959 O\n0.946920 0.590093 0.686510 O\n0.329774 0.185597 0.686278 O\n0.149759 0.379140 0.671319 O\n0.286676 0.874853 0.636135 O\n0.547601 0.914380 0.591554 O\n0.867644 0.333531 0.622340 O\n0.639880 0.468057 0.619584 O\n0.441398 0.678891 0.588485 O\n0.654852 0.207417 0.589229 O\n0.073403 0.120702 0.609993 O\n0.382864 0.392827 0.539567 O\n0.841332 0.797487 0.423714 O\n0.133312 0.591746 0.452763 O\n0.854912 0.538318 0.398412 O\n0.405467 0.873359 0.399426 O\n0.634348 0.670935 0.374629 O\n0.936205 0.090319 0.404348 O\n0.072131 0.306239 0.409475 O\n0.199062 0.081228 0.389784 O\n0.354918 0.628187 0.319269 O\n0.151726 0.804438 0.293509 O\n0.560056 0.416466 0.317987 O\n0.648625 0.109632 0.309671 O\n0.839280 0.703655 0.192457 O\n0.620308 0.894639 0.187038 O\n0.151982 0.573086 0.194535 O\n0.433028 0.087147 0.180950 O\n0.590817 0.609031 0.122078 O\n0.369966 0.829541 0.109578 O\n0.716312 0.376377 0.115692 O\n0.942512 0.205573 0.091059 O\n0.454239 0.405513 0.091676 O\n0.131434 0.033601 0.125803 O\n0.190098 0.287325 0.083626 O\n0.660476 0.112027 0.049666 O\n",
"nsites": 80,
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"elements": [
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"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8886715492142545,
"density_atomic": 0.08452518860826685,
"volume": 946.4634308094962,
"volume_molar": 7.124670005659134,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
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"energy": -606.93067615,
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"updated_at": "2021-11-28T01:39:59.678000Z",
"spacegroup": 1
},
{
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