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{
"id": "mp-689312",
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"structure_string": "Li4 W4 O14\n1.0\n5.261810 0.000000 0.000000\n0.598705 6.907395 0.000000\n2.057875 2.787527 7.986537\nLi W O\n4 4 14\ndirect\n0.865299 0.557605 0.751056 Li\n0.593031 0.227862 0.359433 Li\n0.134701 0.442395 0.248944 Li\n0.406969 0.772138 0.640567 Li\n0.302644 0.038400 0.164487 W\n0.209442 0.243951 0.687213 W\n0.790558 0.756049 0.312787 W\n0.697356 0.961600 0.835513 W\n0.852495 0.252201 0.796688 O\n0.147505 0.747799 0.203312 O\n0.726005 0.507568 0.309404 O\n0.273995 0.492432 0.690596 O\n0.051498 0.927164 0.748841 O\n0.948502 0.072836 0.251159 O\n0.805681 0.701386 0.527098 O\n0.669905 0.909805 0.076527 O\n0.443675 0.902032 0.363494 O\n0.405088 0.286764 0.144541 O\n0.556325 0.097968 0.636506 O\n0.330095 0.090195 0.923473 O\n0.194319 0.298614 0.472902 O\n0.594912 0.713236 0.855459 O\n",
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{
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"structure_string": "K2 Y1 In1 Cl6\n1.0\n0.000000 5.673103 5.673103\n5.673103 0.000000 5.673103\n5.673103 5.673103 0.000000\nK Y In Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 In\n0.767477 0.232523 0.232523 Cl\n0.232523 0.232523 0.767477 Cl\n0.232523 0.767477 0.767477 Cl\n0.232523 0.767477 0.232523 Cl\n0.767477 0.232523 0.767477 Cl\n0.767477 0.767477 0.232523 Cl\n",
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"density_atomic": 0.02738470068650388,
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"formula_full": "K2 Y1 In1 Cl6",
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"formula_anonymous": "ABC2D6",
"energy": -44.28721813,
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"updated_at": "2021-11-28T01:34:27.876000Z",
"spacegroup": 225
},
{
"id": "mp-1233033",
"created_at": "2022-09-04T14:39:07.153212Z",
"structure_string": "Ca1 P4 Br12 O4\n1.0\n5.862001 -0.341711 0.000315\n-0.391815 11.714923 0.026822\n-0.002267 0.025580 11.676384\nCa P Br O\n1 4 12 4\ndirect\n0.419451 0.014264 0.246396 Ca\n0.372112 0.329309 0.246711 P\n0.604126 0.686177 0.745751 P\n0.927988 0.184653 0.744398 P\n0.043804 0.748084 0.244398 P\n0.828317 0.668364 0.596740 Br\n0.910445 0.040538 0.247066 Br\n0.310025 0.827042 0.401822 Br\n0.701127 0.167508 0.894954 Br\n0.172591 0.360444 0.399022 Br\n0.826567 0.666488 0.895354 Br\n0.371119 0.528165 0.745172 Br\n0.698467 0.163746 0.595267 Br\n0.109737 0.029708 0.746737 Br\n0.173351 0.359883 0.093615 Br\n0.310092 0.831039 0.088062 Br\n0.655617 0.461755 0.245923 Br\n0.492547 0.793845 0.745787 O\n0.075461 0.293589 0.742290 O\n0.446032 0.210683 0.247500 O\n0.061444 0.622217 0.243434 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Br-Ca-O-P",
"density": 2.4625750595181914,
"density_atomic": 0.026240693730470086,
"volume": 800.2837202286038,
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"formula_full": "Ca1 P4 Br12 O4",
"formula_reduced": "CaP4(Br3O)4",
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"energy": -92.44118286,
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"spacegroup": 6
},
{
"id": "mp-178",
"created_at": "2022-09-04T14:39:13.747230Z",
"structure_string": "Th2 Al2\n1.0\n2.231501 -5.726689 0.000000\n2.231501 5.726689 0.000000\n0.000000 0.000000 4.184372\nTh Al\n2 2\ndirect\n0.855542 0.144458 0.750000 Th\n0.144458 0.855542 0.250000 Th\n0.570766 0.429234 0.750000 Al\n0.429234 0.570766 0.250000 Al\n",
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"elements": [
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],
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"density": 8.043605305405107,
"density_atomic": 0.03740236155533297,
"volume": 106.94511880172082,
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"formula_full": "Th2 Al2",
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"spacegroup": 63
},
{
"id": "mp-1219439",
"created_at": "2022-09-04T14:39:07.147862Z",
"structure_string": "Sc12 Fe8 Si24\n1.0\n5.070517 0.000000 0.000000\n2.535258 9.216206 0.000000\n0.000000 0.000000 14.428049\nSc Fe Si\n12 8 24\ndirect\n0.534627 0.930747 0.822778 Sc\n0.465373 0.069253 0.177222 Sc\n0.965373 0.069253 0.322778 Sc\n0.034627 0.930747 0.677222 Sc\n0.789201 0.421598 0.819226 Sc\n0.210799 0.578402 0.180774 Sc\n0.710799 0.578402 0.319226 Sc\n0.289201 0.421598 0.680774 Sc\n0.875228 0.249544 0.590048 Sc\n0.124772 0.750456 0.409952 Sc\n0.624772 0.750456 0.090048 Sc\n0.375228 0.249544 0.909952 Sc\n0.955693 0.088614 0.878541 Fe\n0.044307 0.911386 0.121459 Fe\n0.544307 0.911386 0.378541 Fe\n0.455693 0.088614 0.621459 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.641412 0.717177 0.490257 Si\n0.358588 0.282823 0.509743 Si\n0.858588 0.282823 0.990257 Si\n0.141412 0.717177 0.009743 Si\n0.662020 0.175961 0.750000 Si\n0.837980 0.824039 0.250000 Si\n0.337980 0.824039 0.250000 Si\n0.162020 0.175961 0.750000 Si\n0.248854 0.000000 0.500000 Si\n0.748854 0.000000 0.000000 Si\n0.751146 0.000000 0.500000 Si\n0.251146 0.000000 0.000000 Si\n0.726999 0.546001 0.635274 Si\n0.273001 0.453999 0.364726 Si\n0.773001 0.453999 0.135274 Si\n0.226999 0.546001 0.864726 Si\n0.587392 0.825216 0.643847 Si\n0.412608 0.174784 0.356153 Si\n0.912608 0.174784 0.143847 Si\n0.087392 0.825216 0.856153 Si\n0.663405 0.673190 0.913210 Si\n0.336595 0.326810 0.086790 Si\n0.836595 0.326810 0.413210 Si\n0.163405 0.673190 0.586790 Si\n",
"nsites": 44,
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"Fe",
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],
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"density": 4.089019472147721,
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"volume": 674.2361362915175,
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"formula_full": "Sc12 Fe8 Si24",
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"formula_anonymous": "A2B3C6",
"energy": -295.81018257,
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{
"id": "mp-1520009",
"created_at": "2022-09-04T14:39:07.153792Z",
"structure_string": "Sr2 Ca2 La2 Sb2 O12\n1.0\n5.863379 0.007031 -0.024518\n-0.006016 6.034155 -0.001719\n-0.056838 -0.019553 8.449478\nSr Ca La Sb O\n2 2 2 2 12\ndirect\n0.512069 0.550718 0.250432 Sr\n0.487931 0.449282 0.749568 Sr\n0.985870 0.047729 0.253044 Ca\n0.014130 0.952271 0.746956 Ca\n-0.000000 0.500000 -0.000000 La\n0.500000 -0.000000 0.500000 La\n0.500000 -0.000000 -0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.221868 0.178024 0.936091 O\n0.279142 0.682450 0.547324 O\n0.778132 0.821976 0.063909 O\n0.720858 0.317550 0.452676 O\n0.325403 0.721814 0.942758 O\n0.169273 0.217197 0.563806 O\n0.674597 0.278186 0.057242 O\n0.830727 0.782803 0.436194 O\n0.378942 0.967750 0.225333 O\n0.096133 0.442538 0.273608 O\n0.621058 0.032250 0.774667 O\n0.903867 0.557462 0.726392 O\n",
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"elements": [
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"density": 5.381023950646637,
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"volume": 298.9388242108251,
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"formula_full": "Sr2 Ca2 La2 Sb2 O12",
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{
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"created_at": "2022-09-04T14:39:06.651205Z",
"structure_string": "Hg8 P4 O14\n1.0\n5.038419 0.000000 0.000000\n0.000000 9.486930 0.000000\n0.000000 7.954279 9.556487\nHg P O\n8 4 14\ndirect\n0.439930 0.056286 0.122891 Hg\n0.439930 0.943714 0.377109 Hg\n0.560070 0.943714 0.877109 Hg\n0.560070 0.056286 0.622891 Hg\n0.676229 0.575368 0.402061 Hg\n0.676229 0.424632 0.097939 Hg\n0.323771 0.424632 0.597939 Hg\n0.323771 0.575368 0.902061 Hg\n0.097878 0.294865 0.355945 P\n0.097878 0.705135 0.144055 P\n0.902122 0.705135 0.644055 P\n0.902122 0.294865 0.855945 P\n0.341179 0.833727 0.078319 O\n0.341179 0.166273 0.421681 O\n0.658821 0.166273 0.921681 O\n0.658821 0.833727 0.578319 O\n0.232346 0.500000 0.250000 O\n0.767654 0.500000 0.750000 O\n0.924613 0.290312 0.458542 O\n0.924613 0.709688 0.041458 O\n0.075387 0.709688 0.541458 O\n0.075387 0.290312 0.958542 O\n0.955112 0.258416 0.266063 O\n0.955112 0.741584 0.233937 O\n0.044888 0.258416 0.766063 O\n0.044888 0.741584 0.733937 O\n",
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{
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"structure_string": "S8 I8 O24 F8\n1.0\n5.720449 0.000000 0.000000\n0.000000 12.506801 0.000000\n0.000000 0.000000 13.712734\nS I O F\n8 8 24 8\ndirect\n0.840851 0.899826 0.990926 S\n0.340851 0.600174 0.009074 S\n0.159149 0.399826 0.509074 S\n0.659149 0.100174 0.490926 S\n0.540836 0.677559 0.669075 S\n0.040836 0.822441 0.330925 S\n0.459164 0.177559 0.830925 S\n0.959164 0.322441 0.169075 S\n0.044607 0.951684 0.657740 I\n0.544607 0.548316 0.342260 I\n0.955393 0.451684 0.842260 I\n0.455393 0.048316 0.157740 I\n0.197867 0.824102 0.803096 I\n0.697867 0.675898 0.196904 I\n0.802133 0.324102 0.696904 I\n0.302133 0.175898 0.303096 I\n0.095310 0.409271 0.205932 O\n0.099060 0.575831 0.984167 O\n0.400940 0.424169 0.484167 O\n0.900940 0.075831 0.515833 O\n0.404690 0.590729 0.705932 O\n0.904690 0.909271 0.294068 O\n0.595310 0.090729 0.794068 O\n0.599060 0.924169 0.015833 O\n0.970377 0.830564 0.054907 O\n0.470377 0.669436 0.945093 O\n0.029623 0.330564 0.445093 O\n0.529623 0.169436 0.554907 O\n0.856869 0.872235 0.885034 O\n0.356869 0.627765 0.114966 O\n0.143131 0.372235 0.614966 O\n0.643131 0.127765 0.385034 O\n0.716433 0.333453 0.146907 O\n0.216433 0.166547 0.853093 O\n0.283567 0.833453 0.353093 O\n0.783567 0.666547 0.646907 O\n0.986695 0.217626 0.229791 O\n0.486695 0.282374 0.770209 O\n0.013305 0.717626 0.270209 O\n0.513305 0.782374 0.729791 O\n0.971860 0.012575 0.996156 F\n0.584014 0.213713 0.929937 F\n0.915986 0.786287 0.429937 F\n0.415986 0.713713 0.570063 F\n0.528140 0.987425 0.496156 F\n0.028140 0.512575 0.503844 F\n0.471860 0.487425 0.003844 F\n0.084014 0.286287 0.070063 F\n",
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{
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{
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{
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{
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]
}