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{
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{
"id": "mp-1316064",
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"structure_string": "Li4 V6 Sb2 O16\n1.0\n-0.000676 -3.492245 4.939211\n6.159842 0.061177 0.042347\n0.105382 7.041143 4.979279\nLi V Sb O\n4 6 2 16\ndirect\n0.999275 0.261695 0.130809 Li\n0.500837 0.761622 0.631096 Li\n0.999217 0.738316 0.869203 Li\n0.500831 0.238350 0.368895 Li\n0.501944 0.000054 0.999948 V\n0.749450 0.249814 0.749658 V\n0.749479 0.750078 0.250301 V\n0.999169 0.499977 0.500013 V\n0.250495 0.749090 0.250108 V\n0.250472 0.250934 0.750002 V\n0.996839 0.000072 0.500003 Sb\n0.503555 0.500082 0.000030 Sb\n0.000281 0.533478 0.266241 O\n0.498334 0.031890 0.766110 O\n0.000290 0.466476 0.733734 O\n0.498545 0.968011 0.233796 O\n0.226501 0.757833 0.488335 O\n0.725749 0.254774 0.993477 O\n0.774539 0.755290 0.494313 O\n0.273424 0.258623 0.988032 O\n0.993748 0.982534 0.265438 O\n0.506490 0.483237 0.765361 O\n0.993540 0.017477 0.734556 O\n0.506191 0.516707 0.234659 O\n0.226376 0.242382 0.511675 O\n0.726124 0.744874 0.006678 O\n0.774479 0.244461 0.505690 O\n0.273826 0.741869 0.011841 O\n",
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{
"id": "mp-1101107",
"created_at": "2022-09-04T14:42:44.036547Z",
"structure_string": "Ti7 Fe13 O30\n1.0\n5.145582 0.000000 0.000000\n-2.559593 4.924713 0.000000\n-0.014845 -2.004988 21.314993\nTi Fe O\n7 13 30\ndirect\n0.207209 0.408449 0.030572 Ti\n0.901895 0.816995 0.135607 Ti\n0.013606 0.013302 0.434662 Ti\n0.303787 0.605637 0.329239 Ti\n0.395775 0.809331 0.627441 Ti\n0.806488 0.610090 0.827828 Ti\n0.109503 0.206813 0.728469 Ti\n0.496261 0.992401 0.069991 Fe\n0.596099 0.200020 0.228890 Fe\n0.893283 0.785417 0.273615 Fe\n0.195516 0.400731 0.171020 Fe\n0.306359 0.596795 0.470316 Fe\n0.599614 0.187916 0.369125 Fe\n0.690171 0.398974 0.670418 Fe\n0.696747 0.398352 0.527994 Fe\n0.994462 0.988457 0.572006 Fe\n0.101010 0.200077 0.870769 Fe\n0.401144 0.797539 0.771903 Fe\n0.500832 0.006543 0.928033 Fe\n0.797420 0.599271 0.970853 Fe\n0.240330 0.172811 0.084321 O\n0.748999 0.092308 0.145731 O\n0.794764 0.244121 0.011789 O\n0.643321 0.567417 0.184662 O\n0.654273 0.701141 0.052791 O\n0.623709 0.941885 0.290580 O\n0.156131 0.660746 0.107005 O\n0.146210 0.895173 0.351980 O\n0.148302 0.020014 0.209934 O\n0.031865 0.366679 0.383232 O\n0.058913 0.506099 0.256604 O\n0.020011 0.759689 0.484130 O\n0.547978 0.438632 0.311675 O\n0.551472 0.713057 0.556892 O\n0.603187 0.854562 0.407160 O\n0.421072 0.146453 0.589690 O\n0.440689 0.284714 0.444041 O\n0.402008 0.571824 0.686920 O\n0.973141 0.218509 0.507829 O\n0.923304 0.480120 0.756895 O\n0.997689 0.645505 0.607966 O\n0.859963 0.963299 0.784601 O\n0.864825 0.094158 0.653904 O\n0.813674 0.368434 0.889552 O\n0.341113 0.042625 0.709010 O\n0.350918 0.306737 0.958964 O\n0.403647 0.439669 0.807941 O\n0.234053 0.760197 0.989195 O\n0.244860 0.888381 0.854452 O\n0.752398 0.831928 0.911803 O\n",
"nsites": 50,
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"volume": 540.1328906325933,
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"formula_full": "Ti7 Fe13 O30",
"formula_reduced": "Ti7Fe13O30",
"formula_anonymous": "A7B13C30",
"energy": -432.32149031,
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"spacegroup": 1
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{
"id": "mp-1202513",
"created_at": "2022-09-04T14:42:44.039253Z",
"structure_string": "V4 C16 N8 O44\n1.0\n8.746951 0.000000 0.000000\n0.000000 11.151748 0.000000\n0.000000 7.105890 14.257857\nV C N O\n4 16 8 44\ndirect\n0.546794 0.642549 0.680965 V\n0.046794 0.357451 0.819035 V\n0.453206 0.357451 0.319035 V\n0.953206 0.642549 0.180965 V\n0.519420 0.429771 0.900024 C\n0.019420 0.570229 0.599976 C\n0.480580 0.570229 0.099976 C\n0.980580 0.429771 0.400024 C\n0.816729 0.625951 0.859685 C\n0.316729 0.374049 0.640315 C\n0.183271 0.374049 0.140315 C\n0.683271 0.625951 0.359685 C\n0.697294 0.947127 0.562967 C\n0.197294 0.052873 0.937033 C\n0.302706 0.052873 0.437033 C\n0.802706 0.947127 0.062967 C\n0.446760 0.901539 0.728072 C\n0.946760 0.098461 0.771928 C\n0.553240 0.098461 0.271928 C\n0.053240 0.901539 0.228072 C\n0.653534 0.265300 0.627307 N\n0.153534 0.734700 0.872693 N\n0.346466 0.734700 0.372693 N\n0.846466 0.265300 0.127307 N\n0.590552 0.919841 0.915609 N\n0.090552 0.080159 0.584391 N\n0.409448 0.080159 0.084391 N\n0.909448 0.919841 0.415609 N\n0.377779 0.652614 0.632757 O\n0.877779 0.347386 0.867243 O\n0.622221 0.347386 0.367243 O\n0.122221 0.652614 0.132757 O\n0.668283 0.560142 0.647563 O\n0.168283 0.439858 0.852437 O\n0.331717 0.439858 0.352437 O\n0.831717 0.560142 0.147563 O\n0.500469 0.496441 0.818824 O\n0.000469 0.503559 0.681176 O\n0.499531 0.503559 0.181176 O\n0.999531 0.496441 0.318824 O\n0.536798 0.367896 0.980501 O\n0.036798 0.632104 0.519499 O\n0.463202 0.632104 0.019499 O\n0.963202 0.367896 0.480501 O\n0.853529 0.579438 0.938399 O\n0.353529 0.420562 0.561601 O\n0.146471 0.420562 0.061601 O\n0.646471 0.579438 0.438399 O\n0.775585 0.674292 0.780550 O\n0.275585 0.325708 0.719450 O\n0.224415 0.325708 0.219450 O\n0.724415 0.674292 0.280550 O\n0.644554 0.844069 0.571777 O\n0.144554 0.155931 0.928223 O\n0.355446 0.155931 0.428223 O\n0.855446 0.844069 0.071777 O\n0.741274 0.050202 0.555139 O\n0.241274 0.949798 0.944861 O\n0.258726 0.949798 0.444861 O\n0.758726 0.050202 0.055139 O\n0.417682 0.013856 0.705386 O\n0.917682 0.986144 0.794614 O\n0.582318 0.986144 0.294614 O\n0.082318 0.013856 0.205386 O\n0.478264 0.788442 0.749355 O\n0.978264 0.211558 0.750645 O\n0.521736 0.211558 0.250645 O\n0.021736 0.788442 0.249355 O\n0.555830 0.163310 0.871538 O\n0.055830 0.836690 0.628462 O\n0.444170 0.836690 0.128462 O\n0.944170 0.163310 0.371538 O\n",
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"formula_full": "V4 C16 N8 O44",
"formula_reduced": "VC4N2O11",
"formula_anonymous": "AB2C4D11",
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{
"id": "mp-976143",
"created_at": "2022-09-04T14:42:44.039804Z",
"structure_string": "Pr1 Dy1 Zn2\n1.0\n0.000000 3.643408 3.643408\n3.643408 0.000000 3.643408\n3.643408 3.643408 0.000000\nPr Dy Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Dy\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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{
"id": "mp-1333466",
"created_at": "2022-09-04T14:42:44.051022Z",
"structure_string": "Zn6 Ni12 O24\n1.0\n5.885052 -0.001130 -0.036212\n2.941531 5.093514 -0.002153\n8.738430 5.137120 14.359587\nZn Ni O\n6 12 24\ndirect\n0.139570 0.118296 0.041290 Zn\n0.500498 0.502026 0.331851 Zn\n0.999738 0.500164 0.166548 Zn\n0.499389 0.498091 0.668077 Zn\n0.999862 0.500177 0.499936 Zn\n0.999192 0.499943 0.833674 Zn\n0.502696 0.004147 0.164926 Ni\n0.129134 0.119264 0.377436 Ni\n0.499181 0.499594 0.000580 Ni\n0.502766 0.498288 0.164898 Ni\n0.499871 0.999870 0.500067 Ni\n0.131019 0.120421 0.709264 Ni\n0.499892 0.500048 0.500059 Ni\n0.497886 0.996095 0.834811 Ni\n0.869946 0.880454 0.289712 Ni\n0.497816 0.501755 0.834847 Ni\n0.869923 0.879789 0.623509 Ni\n0.862312 0.881439 0.958153 Ni\n0.281933 0.256654 0.084979 O\n0.281896 0.247390 0.241060 O\n0.282154 0.706034 0.084787 O\n0.730031 0.254324 0.087134 O\n0.267790 0.246539 0.423133 O\n0.263622 0.758476 0.239642 O\n0.270831 0.245026 0.579718 O\n0.730814 0.279901 0.243251 O\n0.267643 0.716322 0.423071 O\n0.717992 0.750627 0.093635 O\n0.723826 0.247712 0.426890 O\n0.730934 0.759615 0.243169 O\n0.268143 0.240963 0.755314 O\n0.276165 0.752459 0.572957 O\n0.732161 0.283160 0.577040 O\n0.268081 0.724875 0.755232 O\n0.280599 0.253767 0.903974 O\n0.727420 0.754914 0.420913 O\n0.746736 0.241644 0.756629 O\n0.732029 0.753736 0.577006 O\n0.269674 0.742144 0.915779 O\n0.715564 0.288911 0.917265 O\n0.717982 0.750099 0.760697 O\n0.715287 0.744843 0.917090 O\n",
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{
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"structure_string": "Ni16 B6 Sb2 O30\n1.0\n6.213128 0.000000 0.000000\n-1.717894 7.969259 0.000000\n-0.809280 -3.041766 10.740254\nNi B Sb O\n16 6 2 30\ndirect\n0.549428 0.328920 0.711472 Ni\n0.882016 0.668066 0.713544 Ni\n0.215680 0.998902 0.713777 Ni\n0.784320 0.001098 0.286223 Ni\n0.117984 0.331934 0.286456 Ni\n0.450572 0.671080 0.288528 Ni\n0.167011 0.164921 0.497906 Ni\n0.500000 0.500000 0.500000 Ni\n0.832989 0.835079 0.502094 Ni\n0.500000 0.000000 0.500000 Ni\n0.833591 0.333125 0.499905 Ni\n0.166409 0.666875 0.500095 Ni\n0.500000 0.000000 0.000000 Ni\n0.833301 0.325325 0.998195 Ni\n0.166699 0.674675 0.001805 Ni\n0.000000 0.000000 0.000000 Ni\n0.273684 0.980872 0.236583 B\n0.606633 0.318103 0.241315 B\n0.939702 0.650462 0.241103 B\n0.726316 0.019128 0.763417 B\n0.060298 0.349538 0.758897 B\n0.393367 0.681897 0.758685 B\n0.674697 0.674799 0.000332 Sb\n0.325303 0.325201 0.999668 Sb\n0.563646 0.071144 0.702487 O\n0.896006 0.403083 0.704901 O\n0.230368 0.736906 0.704892 O\n0.436354 0.928856 0.297513 O\n0.769632 0.263094 0.295108 O\n0.103994 0.596917 0.295099 O\n0.243236 0.929792 0.103290 O\n0.574688 0.267588 0.104231 O\n0.905638 0.596837 0.103567 O\n0.756764 0.070208 0.896710 O\n0.094362 0.403163 0.896433 O\n0.425312 0.732412 0.895769 O\n0.138898 0.079281 0.296620 O\n0.470251 0.414472 0.296787 O\n0.802132 0.745396 0.296626 O\n0.861102 0.920719 0.703380 O\n0.197868 0.254604 0.703374 O\n0.529749 0.585528 0.703213 O\n0.507527 0.262104 0.529430 O\n0.840854 0.595018 0.530675 O\n0.173071 0.927591 0.530890 O\n0.826929 0.072409 0.469110 O\n0.159146 0.404982 0.469325 O\n0.492473 0.737896 0.470570 O\n0.586595 0.411607 0.909983 O\n0.919303 0.733996 0.905950 O\n0.264951 0.079575 0.906340 O\n0.735049 0.920425 0.093660 O\n0.080697 0.266004 0.094050 O\n0.413405 0.588393 0.090017 O\n",
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{
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"structure_string": "Ni2 H4 O4\n1.0\n3.164607 -0.001016 -0.000862\n1.581425 2.741137 -0.000863\n-0.077778 -0.044906 9.353297\nNi H O\n2 4 4\ndirect\n0.105223 0.894777 0.000000 Ni\n0.105245 0.894756 0.500000 Ni\n0.438898 0.227140 0.286673 H\n0.438890 0.227160 0.786675 H\n0.772841 0.561109 0.213325 H\n0.772860 0.561100 0.713328 H\n0.437187 0.226631 0.390684 O\n0.437167 0.226658 0.890695 O\n0.773342 0.562833 0.109305 O\n0.773370 0.562814 0.609316 O\n",
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{
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{
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{
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"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.385826 0.489501 -0.425735\n-1.152985 7.121857 -2.381535\n1.328416 0.578979 9.933762\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.168911 0.749901 0.025860 Sr\n0.787526 0.211141 0.972886 Sr\n0.216869 0.822547 0.397182 Mg\n0.164490 0.383266 0.654882 Zn\n0.789226 0.556154 0.319007 Zn\n0.735827 0.896593 0.614003 Sn\n0.518986 0.361400 0.458154 Sn\n0.300247 0.406244 0.200739 P\n0.683658 0.586085 0.791462 P\n0.721369 0.956483 0.265056 P\n0.263549 0.029616 0.746709 P\n0.818213 0.558526 0.913326 O\n0.563098 0.468895 0.155405 O\n0.713618 0.793377 0.789532 O\n0.059686 0.161371 0.730852 O\n0.400479 0.544082 0.803200 O\n0.284106 0.872798 0.602545 O\n0.735271 0.118954 0.400510 O\n0.195704 0.965406 0.874388 O\n0.324986 0.232494 0.249455 O\n0.807477 0.999257 0.129914 O\n0.130190 0.393984 0.082149 O\n0.186160 0.554696 0.332461 O\n0.808032 0.463625 0.652308 O\n0.458518 0.867946 0.259453 O\n0.909740 0.811744 0.287838 O\n0.527873 0.122304 0.753224 O\n",
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}