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{
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"structure_string": "Na4 Ti2 P2 C2 O14\n1.0\n6.557420 0.000000 0.000000\n0.000000 5.290112 0.000000\n0.000000 0.045666 9.063831\nNa Ti P C O\n4 2 2 2 14\ndirect\n0.998317 0.764088 0.768944 Na\n0.501683 0.764088 0.768944 Na\n0.498317 0.235912 0.231056 Na\n0.001683 0.235912 0.231056 Na\n0.250000 0.219740 0.652156 Ti\n0.750000 0.780260 0.347844 Ti\n0.750000 0.292171 0.574306 P\n0.250000 0.707829 0.425694 P\n0.250000 0.271706 0.927498 C\n0.750000 0.728294 0.072502 C\n0.750000 0.709273 0.935217 O\n0.250000 0.052119 0.857846 O\n0.250000 0.467224 0.835158 O\n0.942924 0.212173 0.662705 O\n0.557076 0.212173 0.662705 O\n0.250000 0.843129 0.577390 O\n0.750000 0.585234 0.553547 O\n0.250000 0.414766 0.446453 O\n0.750000 0.156871 0.422610 O\n0.442924 0.787827 0.337295 O\n0.057076 0.787827 0.337295 O\n0.750000 0.532776 0.164842 O\n0.750000 0.947881 0.142154 O\n0.250000 0.290727 0.064783 O\n",
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{
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"structure_string": "Ba2 La6 Ti2 Cr6 O24\n1.0\n11.177216 0.000000 0.000000\n0.000000 5.600776 0.000000\n0.000000 0.082675 7.926610\nBa La Ti Cr O\n2 6 2 6 24\ndirect\n0.002632 0.500000 0.750000 Ba\n0.997368 0.500000 0.250000 Ba\n0.748432 0.000000 0.250000 La\n0.493447 0.500000 0.750000 La\n0.254179 0.000000 0.250000 La\n0.745821 0.000000 0.750000 La\n0.506553 0.500000 0.250000 La\n0.251568 0.000000 0.750000 La\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.747105 0.503575 0.999459 Cr\n0.500000 0.000000 0.500000 Cr\n0.747105 0.496425 0.500541 Cr\n0.500000 0.000000 0.000000 Cr\n0.252895 0.503575 0.499459 Cr\n0.252895 0.496425 0.000541 Cr\n0.860081 0.220524 0.979322 O\n0.977254 0.000000 0.250000 O\n0.860081 0.779476 0.520678 O\n0.606675 0.716018 0.471904 O\n0.880727 0.748243 0.979514 O\n0.715307 0.500000 0.750000 O\n0.759239 0.500000 0.250000 O\n0.606675 0.283982 0.028096 O\n0.880727 0.251757 0.520486 O\n0.358940 0.211183 0.969162 O\n0.641060 0.211183 0.469162 O\n0.468217 0.000000 0.250000 O\n0.531783 0.000000 0.750000 O\n0.358940 0.788817 0.530838 O\n0.641060 0.788817 0.030838 O\n0.119273 0.748243 0.479514 O\n0.393325 0.716018 0.971904 O\n0.240761 0.500000 0.750000 O\n0.284693 0.500000 0.250000 O\n0.119273 0.251757 0.020486 O\n0.393325 0.283982 0.528096 O\n0.139919 0.220524 0.479322 O\n0.022746 0.000000 0.750000 O\n0.139919 0.779476 0.020678 O\n",
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"formula_full": "Ba2 La6 Ti2 Cr6 O24",
"formula_reduced": "BaLa3TiCr3O12",
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{
"id": "mp-760041",
"created_at": "2022-09-04T14:40:28.592990Z",
"structure_string": "Li12 Co4 P4 C4 O28\n1.0\n6.388597 0.000000 0.000000\n0.000000 8.487868 0.000000\n0.000000 0.856133 9.814005\nLi Co P C O\n12 4 4 4 28\ndirect\n0.748213 0.901983 0.617822 Li\n0.751787 0.901983 0.117822 Li\n0.986424 0.719902 0.881246 Li\n0.513576 0.719902 0.381246 Li\n0.253909 0.653613 0.609925 Li\n0.246091 0.653613 0.109925 Li\n0.753909 0.346387 0.890075 Li\n0.746091 0.346387 0.390075 Li\n0.486424 0.280098 0.618754 Li\n0.013576 0.280098 0.118754 Li\n0.248213 0.098017 0.882178 Li\n0.251787 0.098017 0.382178 Li\n0.506126 0.724905 0.876469 Co\n0.993874 0.724905 0.376469 Co\n0.006126 0.275095 0.623531 Co\n0.493874 0.275095 0.123531 Co\n0.747846 0.591161 0.640132 P\n0.752154 0.591161 0.140132 P\n0.247846 0.408839 0.859868 P\n0.252154 0.408839 0.359868 P\n0.250626 0.962111 0.648065 C\n0.249374 0.962111 0.148065 C\n0.750626 0.037889 0.851935 C\n0.749374 0.037889 0.351935 C\n0.245038 0.930621 0.523407 O\n0.740337 0.889094 0.820369 O\n0.254962 0.930621 0.023407 O\n0.266039 0.852461 0.747423 O\n0.759663 0.889094 0.320369 O\n0.233961 0.852461 0.247423 O\n0.941508 0.689898 0.584743 O\n0.557117 0.686287 0.585054 O\n0.942883 0.686287 0.085054 O\n0.558492 0.689898 0.084743 O\n0.254905 0.579583 0.905910 O\n0.747406 0.578763 0.799504 O\n0.245095 0.579583 0.405910 O\n0.752594 0.578763 0.299504 O\n0.247406 0.421237 0.700496 O\n0.754905 0.420417 0.594090 O\n0.252594 0.421237 0.200496 O\n0.745095 0.420417 0.094090 O\n0.057117 0.313713 0.914946 O\n0.441508 0.310102 0.915257 O\n0.442883 0.313713 0.414946 O\n0.058492 0.310102 0.415257 O\n0.766039 0.147539 0.752577 O\n0.240337 0.110906 0.679631 O\n0.733961 0.147539 0.252577 O\n0.745038 0.069379 0.976593 O\n0.259663 0.110906 0.179631 O\n0.754962 0.069379 0.476593 O\n",
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"volume": 532.1699958841378,
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"formula_full": "Li12 Co4 P4 C4 O28",
"formula_reduced": "Li3CoPCO7",
"formula_anonymous": "ABCD3E7",
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"spacegroup": 14
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{
"id": "mp-1517811",
"created_at": "2022-09-04T14:40:28.864241Z",
"structure_string": "K1 La1 Ce1 Ni1 O6\n1.0\n0.000000 -4.053644 -4.053644\n4.053644 0.000000 -4.053644\n4.053644 -4.053644 0.000000\nK La Ce Ni O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ni\n0.731398 0.268602 0.268602 O\n0.268602 0.731398 0.731398 O\n0.731398 0.268602 0.731398 O\n0.268602 0.731398 0.268602 O\n0.731398 0.731398 0.268602 O\n0.268602 0.268602 0.731398 O\n",
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],
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"density": 5.893435627525884,
"density_atomic": 0.07506425667573684,
"volume": 133.21919703006023,
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"formula_full": "K1 La1 Ce1 Ni1 O6",
"formula_reduced": "KLaCeNiO6",
"formula_anonymous": "ABCDE6",
"energy": -72.35572635,
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{
"id": "mp-1205186",
"created_at": "2022-09-04T14:40:20.666577Z",
"structure_string": "Li8 Fe8 P8 O32 F4\n1.0\n5.110995 0.000000 0.000000\n0.000000 10.948794 0.000000\n0.000000 0.000000 13.139093\nLi Fe P O F\n8 8 8 32 4\ndirect\n0.282605 0.331285 0.750802 Li\n0.217395 0.831285 0.749198 Li\n0.782605 0.668715 0.749198 Li\n0.717395 0.168715 0.750802 Li\n0.717395 0.668715 0.249198 Li\n0.782605 0.168715 0.250802 Li\n0.217395 0.331285 0.250802 Li\n0.282605 0.831285 0.249198 Li\n0.185042 0.337645 0.989027 Fe\n0.314958 0.837645 0.510973 Fe\n0.685042 0.662355 0.510973 Fe\n0.814958 0.162355 0.989027 Fe\n0.814958 0.662355 0.010973 Fe\n0.685042 0.162355 0.489027 Fe\n0.314958 0.337645 0.489027 Fe\n0.185042 0.837645 0.010973 Fe\n0.183702 0.091838 0.625594 P\n0.316298 0.591838 0.874406 P\n0.683702 0.908162 0.874406 P\n0.816298 0.408162 0.625594 P\n0.816298 0.908162 0.374406 P\n0.683702 0.408162 0.125594 P\n0.316298 0.091838 0.125594 P\n0.183702 0.591838 0.374406 P\n0.223732 0.951382 0.620133 O\n0.276268 0.451382 0.879867 O\n0.723732 0.048618 0.879867 O\n0.776268 0.548618 0.620133 O\n0.776268 0.048618 0.379867 O\n0.723732 0.548618 0.120133 O\n0.276268 0.951382 0.120133 O\n0.223732 0.451382 0.379867 O\n0.313492 0.147143 0.718082 O\n0.186508 0.647143 0.781918 O\n0.813492 0.852857 0.781918 O\n0.686508 0.352857 0.718082 O\n0.686508 0.852857 0.281918 O\n0.813492 0.352857 0.218082 O\n0.186508 0.147143 0.218082 O\n0.313492 0.647143 0.281918 O\n0.884213 0.120019 0.615964 O\n0.615787 0.620019 0.884036 O\n0.384213 0.879981 0.884036 O\n0.115787 0.379981 0.615964 O\n0.115787 0.879981 0.384036 O\n0.384213 0.379981 0.115964 O\n0.615787 0.120019 0.115964 O\n0.884213 0.620019 0.384036 O\n0.304556 0.149569 0.524524 O\n0.195444 0.649569 0.975476 O\n0.804556 0.850431 0.975476 O\n0.695444 0.350431 0.524524 O\n0.695444 0.850431 0.475476 O\n0.804556 0.350431 0.024524 O\n0.195444 0.149569 0.024524 O\n0.304556 0.649569 0.475476 O\n0.000000 0.250000 0.867887 F\n0.500000 0.750000 0.632113 F\n0.000000 0.750000 0.132113 F\n0.500000 0.250000 0.367887 F\n",
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"formula_full": "Li8 Fe8 P8 O32 F4",
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{
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"structure_string": "La2 Zn2 Cr2 Mo2 O12\n1.0\n5.572803 0.000000 0.000000\n0.000000 5.428625 0.000000\n0.000000 5.400413 7.987263\nLa Zn Cr Mo O\n2 2 2 2 12\ndirect\n0.289879 0.756111 0.250284 La\n0.710121 0.756111 0.750284 La\n0.750159 0.249202 0.247288 Zn\n0.249841 0.249202 0.747288 Zn\n0.245303 0.000177 0.499027 Cr\n0.754697 0.000177 0.999027 Cr\n0.237043 0.496778 0.000965 Mo\n0.762957 0.496778 0.500965 Mo\n0.801815 0.334182 0.756291 O\n0.032832 0.148305 0.060618 O\n0.046173 0.759901 0.447111 O\n0.555605 0.256083 0.057482 O\n0.557984 0.876714 0.435550 O\n0.281595 0.622545 0.745385 O\n0.198185 0.334182 0.256291 O\n0.967168 0.148305 0.560618 O\n0.953827 0.759901 0.947111 O\n0.444395 0.256083 0.557482 O\n0.442016 0.876714 0.935550 O\n0.718405 0.622545 0.245385 O\n",
"nsites": 20,
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"formula_full": "La2 Zn2 Cr2 Mo2 O12",
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{
"id": "mp-774506",
"created_at": "2022-09-04T14:40:20.495285Z",
"structure_string": "Na8 Ni4 P4 C4 O28\n1.0\n6.516872 0.000000 0.000000\n0.000000 9.011954 0.000000\n0.000000 0.262846 10.362764\nNa Ni P C O\n8 4 4 4 28\ndirect\n0.233947 0.738197 0.876166 Na\n0.768677 0.738661 0.874159 Na\n0.231323 0.738661 0.374159 Na\n0.766053 0.738197 0.376166 Na\n0.730242 0.267235 0.627844 Na\n0.269758 0.267235 0.127844 Na\n0.504316 0.090033 0.894721 Na\n0.495684 0.090033 0.394721 Na\n0.497356 0.651615 0.610922 Ni\n0.502644 0.651615 0.110922 Ni\n0.001779 0.342374 0.889674 Ni\n0.998221 0.342374 0.389674 Ni\n0.000690 0.573537 0.640963 P\n0.999310 0.573537 0.140963 P\n0.501644 0.422897 0.856156 P\n0.498356 0.422897 0.356156 P\n0.506268 0.926582 0.644040 C\n0.493732 0.926582 0.144040 C\n0.003780 0.071227 0.857897 C\n0.996220 0.071227 0.357897 C\n0.001794 0.932794 0.839952 O\n0.998206 0.932794 0.339952 O\n0.501005 0.865741 0.530435 O\n0.498995 0.865741 0.030435 O\n0.499731 0.832989 0.742435 O\n0.500269 0.832989 0.242435 O\n0.187898 0.671798 0.603503 O\n0.811140 0.671583 0.605564 O\n0.188860 0.671583 0.105564 O\n0.812102 0.671798 0.103503 O\n0.505624 0.570166 0.928748 O\n0.494376 0.570166 0.428748 O\n0.002878 0.540847 0.790254 O\n0.997122 0.540847 0.290254 O\n0.498633 0.461477 0.708094 O\n0.501367 0.461477 0.208094 O\n0.996195 0.427317 0.567425 O\n0.003805 0.427317 0.067425 O\n0.691114 0.321662 0.880944 O\n0.314842 0.325170 0.896958 O\n0.685158 0.325170 0.396958 O\n0.308886 0.321662 0.380944 O\n0.995879 0.170512 0.763845 O\n0.004121 0.170512 0.263845 O\n0.012406 0.130344 0.970773 O\n0.987594 0.130344 0.470773 O\n0.517093 0.065566 0.656494 O\n0.482907 0.065566 0.156494 O\n",
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"formula_full": "Na8 Ni4 P4 C4 O28",
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{
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{
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{
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"structure_string": "Na1 Pr1 Hf1 Nb1 O6\n1.0\n0.000000 -4.079698 -4.079698\n4.079698 -0.000000 -4.079698\n4.079698 -4.079698 0.000000\nNa Pr Hf Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Pr\n-0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.747966 0.252034 0.252034 O\n0.252034 0.747966 0.747966 O\n0.747966 0.252034 0.747966 O\n0.252034 0.747966 0.252034 O\n0.747966 0.747966 0.252034 O\n0.252034 0.252034 0.747966 O\n",
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],
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"volume": 135.8044629558188,
"volume_molar": 8.178335917561464,
"formula_full": "Na1 Pr1 Hf1 Nb1 O6",
"formula_reduced": "NaPrHfNbO6",
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{
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"created_at": "2022-09-04T14:40:27.388983Z",
"structure_string": "Li8 Mn6 Sn6 Te4 O32\n1.0\n-3.140076 5.438001 -0.000936\n-9.421278 -5.438587 0.057077\n3.098402 5.412120 10.306762\nLi Mn Sn Te O\n8 6 6 4 32\ndirect\n0.550877 0.774571 0.898307 Li\n0.050866 0.274552 0.898317 Li\n0.506012 0.497752 0.987914 Li\n0.006007 0.997771 0.987919 Li\n0.752292 0.252590 0.495410 Li\n0.252279 0.752597 0.495414 Li\n0.296103 0.370133 0.407935 Li\n0.796098 0.870130 0.407940 Li\n0.894568 0.274050 0.210647 Mn\n0.893862 0.938728 0.712550 Mn\n0.393709 0.938759 0.712524 Mn\n0.394565 0.774049 0.210645 Mn\n0.393904 0.438711 0.712563 Mn\n0.893617 0.438712 0.712526 Mn\n0.142123 0.688221 0.715939 Sn\n0.642124 0.188183 0.715943 Sn\n0.140193 0.526170 0.215907 Sn\n0.640185 0.026204 0.215911 Sn\n0.643955 0.526152 0.215838 Sn\n0.143951 0.026188 0.215850 Sn\n0.756391 0.566733 0.487339 Te\n0.256419 0.066707 0.487304 Te\n0.007956 0.634548 0.984013 Te\n0.507916 0.134557 0.984010 Te\n0.838867 0.658124 0.322319 O\n0.338880 0.158141 0.322270 O\n0.945580 0.391744 0.108932 O\n0.445531 0.891844 0.108955 O\n0.842549 0.159511 0.315382 O\n0.342562 0.659493 0.315388 O\n0.597105 0.412936 0.806406 O\n0.097065 0.913022 0.806446 O\n0.444814 0.406029 0.109473 O\n0.944831 0.906120 0.109456 O\n0.711490 0.454055 0.576881 O\n0.211627 0.954047 0.576866 O\n0.192093 0.463495 0.615820 O\n0.692112 0.963476 0.615835 O\n0.070220 0.440062 0.859803 O\n0.570193 0.940047 0.859781 O\n0.967633 0.735045 0.610425 O\n0.467699 0.235010 0.610434 O\n0.421919 0.735163 0.610574 O\n0.921879 0.235148 0.610601 O\n0.047760 0.443913 0.352077 O\n0.547688 0.943915 0.352076 O\n0.600490 0.443784 0.351909 O\n0.100501 0.943860 0.351919 O\n0.320337 0.643998 0.823469 O\n0.820351 0.143966 0.823470 O\n0.856210 0.644002 0.823367 O\n0.356205 0.143980 0.823398 O\n0.710422 0.117049 0.088449 O\n0.210374 0.617051 0.088517 O\n0.200872 0.116536 0.088159 O\n0.700921 0.616506 0.088160 O\n",
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"formula_full": "Li8 Mn6 Sn6 Te4 O32",
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{
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"structure_string": "K1 La1 Tb1 Sb1 O6\n1.0\n0.000000 -4.197444 -4.197444\n4.197444 -0.000000 -4.197444\n4.197444 -4.197444 -0.000000\nK La Tb Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Sb\n0.763119 0.236881 0.236881 O\n0.236881 0.763119 0.763119 O\n0.763119 0.236881 0.763119 O\n0.236881 0.763119 0.236881 O\n0.763119 0.763119 0.236881 O\n0.236881 0.236881 0.763119 O\n",
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"formula_full": "K1 La1 Tb1 Sb1 O6",
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