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{
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"results": [
{
"id": "mp-1245558",
"created_at": "2022-09-04T14:41:53.923631Z",
"structure_string": "Na2 Mn2 N2\n1.0\n3.035739 0.000000 0.000000\n-1.517870 2.630943 0.000000\n0.000000 0.000000 10.251706\nNa Mn N\n2 2 2\ndirect\n0.667258 0.334515 0.759383 Na\n0.332742 0.665485 0.259383 Na\n0.999843 0.999685 0.513611 Mn\n0.000157 0.000315 0.013611 Mn\n0.333302 0.666603 0.571646 N\n0.666698 0.333397 0.071646 N\n",
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],
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"volume": 81.87890236353907,
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"formula_full": "Na2 Mn2 N2",
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{
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"structure_string": "K2 Pd1 S8 O26\n1.0\n-7.585394 0.000000 0.000000\n2.755397 8.512106 0.000000\n-0.145895 -2.795925 -8.874352\nK Pd S O\n2 1 8 26\ndirect\n0.128598 0.266823 0.880077 K\n0.871402 0.733177 0.119923 K\n0.500000 0.500000 0.500000 Pd\n0.667049 0.359147 0.717315 S\n0.332951 0.640853 0.282685 S\n0.866847 0.188788 0.486607 S\n0.133153 0.811212 0.513393 S\n0.375036 0.153782 0.225789 S\n0.624964 0.846218 0.774211 S\n0.781366 0.235494 0.198684 S\n0.218634 0.764506 0.801316 S\n0.689217 0.186096 0.579166 O\n0.310783 0.813904 0.420834 O\n0.699899 0.482583 0.632218 O\n0.300101 0.517417 0.367782 O\n0.816673 0.405782 0.830759 O\n0.183327 0.594218 0.169241 O\n0.844095 0.302370 0.380999 O\n0.155905 0.697630 0.619001 O\n0.034059 0.286654 0.579627 O\n0.965941 0.713346 0.420373 O\n0.479149 0.294140 0.750575 O\n0.520851 0.705860 0.249425 O\n0.837375 0.023641 0.395026 O\n0.162625 0.976359 0.604974 O\n0.413435 0.250308 0.388587 O\n0.586565 0.749692 0.611413 O\n0.585892 0.102570 0.186426 O\n0.414108 0.897430 0.813574 O\n0.770221 0.380115 0.169669 O\n0.229779 0.619885 0.830331 O\n0.904655 0.149931 0.124576 O\n0.095345 0.850069 0.875424 O\n0.361216 0.241968 0.122452 O\n0.638784 0.758032 0.877548 O\n0.251649 0.990063 0.204027 O\n0.748351 0.009937 0.795973 O\n",
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"elements": [
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"volume": 572.9963004402042,
"volume_molar": 9.326119935703135,
"formula_full": "K2 Pd1 S8 O26",
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"spacegroup": 2
},
{
"id": "mp-23138",
"created_at": "2022-09-04T14:41:54.260148Z",
"structure_string": "Sb2 Pb2 Cl2 O4\n1.0\n2.837509 -6.287420 0.000000\n2.837509 6.287420 0.000000\n0.000000 0.000000 5.505813\nSb Pb Cl O\n2 2 2 4\ndirect\n0.077984 0.922016 0.250000 Sb\n0.922016 0.077984 0.750000 Sb\n0.381326 0.618674 0.250000 Pb\n0.618674 0.381326 0.750000 Pb\n0.252995 0.747005 0.750000 Cl\n0.747005 0.252995 0.250000 Cl\n0.227656 0.227656 0.500000 O\n0.772344 0.772344 0.000000 O\n0.772344 0.772344 0.500000 O\n0.227656 0.227656 0.000000 O\n",
"nsites": 10,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-O-Pb-Sb",
"density": 6.701383844347716,
"density_atomic": 0.050902466590800624,
"volume": 196.45413414616837,
"volume_molar": 11.830744487121482,
"formula_full": "Sb2 Pb2 Cl2 O4",
"formula_reduced": "SbPbClO2",
"formula_anonymous": "ABCD2",
"energy": -56.28151793,
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"updated_at": "2021-11-28T01:35:29.437000Z",
"spacegroup": 63
},
{
"id": "mp-757283",
"created_at": "2022-09-04T14:41:53.460897Z",
"structure_string": "Li16 V6 P16 O58\n1.0\n4.957139 8.577084 0.000000\n-4.957139 8.577084 0.000000\n0.000000 0.127092 13.899825\nLi V P O\n16 6 16 58\ndirect\n0.672458 0.236528 0.065290 Li\n0.662864 0.103052 0.567129 Li\n0.236528 0.672458 0.565290 Li\n0.340440 0.330688 0.382343 Li\n0.330688 0.340440 0.882343 Li\n0.103052 0.662864 0.067129 Li\n0.229077 0.093124 0.061603 Li\n0.093124 0.229077 0.561603 Li\n0.908009 0.318521 0.934427 Li\n0.682346 0.667617 0.615690 Li\n0.667617 0.682346 0.115690 Li\n0.767937 0.323784 0.435517 Li\n0.318521 0.908009 0.434427 Li\n0.323784 0.767937 0.935517 Li\n0.927398 0.977379 0.981278 Li\n0.977379 0.927398 0.481278 Li\n0.995861 0.569130 0.253589 V\n0.002176 0.435584 0.749349 V\n0.569130 0.995861 0.753589 V\n0.435584 0.002176 0.249349 V\n0.565176 0.434599 0.247280 V\n0.434599 0.565176 0.747280 V\n0.680822 0.225551 0.842548 P\n0.682791 0.089179 0.349114 P\n0.225551 0.680822 0.342548 P\n0.327384 0.338304 0.124327 P\n0.338304 0.327384 0.624327 P\n0.089179 0.682791 0.849114 P\n0.913089 0.780203 0.663692 P\n0.229611 0.088068 0.841487 P\n0.780203 0.913089 0.163692 P\n0.088068 0.229611 0.341487 P\n0.911386 0.321620 0.153722 P\n0.666080 0.663103 0.374833 P\n0.663103 0.666080 0.874833 P\n0.771710 0.321049 0.656327 P\n0.321620 0.911386 0.653722 P\n0.321049 0.771710 0.156327 P\n0.759770 0.238394 0.568807 O\n0.672529 0.248761 0.337814 O\n0.787477 0.015046 0.085442 O\n0.665585 0.079352 0.840478 O\n0.518846 0.371352 0.834472 O\n0.479792 0.334813 0.157077 O\n0.371352 0.518846 0.334472 O\n0.238394 0.759770 0.068807 O\n0.248761 0.672529 0.837814 O\n0.486025 0.182279 0.671620 O\n0.519174 0.110625 0.333050 O\n0.334813 0.479792 0.657077 O\n0.309918 0.353834 0.016407 O\n0.353834 0.309918 0.516407 O\n0.182279 0.486025 0.171620 O\n0.373537 0.110718 0.830024 O\n0.326798 0.189992 0.160967 O\n0.079352 0.665585 0.340478 O\n0.979411 0.797742 0.765534 O\n0.015046 0.787477 0.585442 O\n0.013798 0.759466 0.942610 O\n0.110625 0.519174 0.833050 O\n0.189992 0.326798 0.660967 O\n0.922821 0.746486 0.158336 O\n0.110718 0.373537 0.330024 O\n0.247938 0.080374 0.341299 O\n0.797742 0.979411 0.265534 O\n0.759466 0.013798 0.442610 O\n0.237894 0.003139 0.565279 O\n0.746486 0.922821 0.658336 O\n0.900292 0.631543 0.666518 O\n0.080374 0.247938 0.841299 O\n0.814601 0.658929 0.324642 O\n0.894297 0.484770 0.166514 O\n0.003139 0.237894 0.065279 O\n0.995262 0.237651 0.430105 O\n0.999289 0.218492 0.247674 O\n0.921637 0.330819 0.655965 O\n0.658929 0.814601 0.824642 O\n0.631543 0.900292 0.166518 O\n0.812913 0.518038 0.838324 O\n0.659170 0.679740 0.981918 O\n0.679740 0.659170 0.481918 O\n0.668268 0.514286 0.338491 O\n0.484770 0.894297 0.666514 O\n0.518038 0.812913 0.338324 O\n0.750607 0.335250 0.153012 O\n0.784524 0.217538 0.750273 O\n0.773098 0.220461 0.931400 O\n0.631480 0.487011 0.669815 O\n0.514286 0.668268 0.838491 O\n0.487011 0.631480 0.169815 O\n0.330819 0.921637 0.155965 O\n0.237651 0.995262 0.930105 O\n0.218492 0.999289 0.747674 O\n0.335250 0.750607 0.653012 O\n0.220461 0.773098 0.431400 O\n0.217538 0.784524 0.250273 O\n",
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"elements": [
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"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
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"density_atomic": 0.08121965579921112,
"volume": 1181.9798921252316,
"volume_molar": 7.414634672778917,
"formula_full": "Li16 V6 P16 O58",
"formula_reduced": "Li8V3P8O29",
"formula_anonymous": "A3B8C8D29",
"energy": -720.1107615200001,
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"spacegroup": 9
},
{
"id": "mp-11420",
"created_at": "2022-09-04T14:41:53.460820Z",
"structure_string": "Y2 Ga2\n1.0\n2.169177 -5.462573 0.000000\n2.169177 5.462573 0.000000\n0.000000 0.000000 4.087425\nY Ga\n2 2\ndirect\n0.860644 0.139356 0.750000 Y\n0.139356 0.860644 0.250000 Y\n0.576080 0.423920 0.750000 Ga\n0.423920 0.576080 0.250000 Ga\n",
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"formula_full": "Y2 Ga2",
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"updated_at": "2021-11-28T01:35:31.732000Z",
"spacegroup": 63
},
{
"id": "mp-1521246",
"created_at": "2022-09-04T14:41:53.463035Z",
"structure_string": "K1 Sr1 Ce1 W1 O6\n1.0\n-0.000000 -4.248731 -4.248731\n4.248731 -0.000000 -4.248731\n4.248731 -4.248731 0.000000\nK Sr Ce W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 W\n0.732248 0.267752 0.267752 O\n0.267752 0.732248 0.732248 O\n0.732248 0.267752 0.732248 O\n0.267752 0.732248 0.267752 O\n0.732248 0.732248 0.267752 O\n0.267752 0.267752 0.732248 O\n",
"nsites": 10,
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],
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"density": 5.917894150755382,
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"volume": 153.39376318511842,
"volume_molar": 9.23758833606889,
"formula_full": "K1 Sr1 Ce1 W1 O6",
"formula_reduced": "KSrCeWO6",
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"energy": -80.01178632,
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"spacegroup": 216
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{
"id": "mp-780149",
"created_at": "2022-09-04T14:41:53.465450Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n-5.258807 0.000000 0.000000\n2.621581 5.547025 0.000000\n-0.170184 -0.936468 -12.828559\nLi Mn B O\n4 6 6 18\ndirect\n0.035029 0.892142 0.078613 Li\n0.964971 0.107858 0.921387 Li\n0.711881 0.243483 0.405029 Li\n0.288119 0.756517 0.594971 Li\n0.539807 0.952065 0.201671 Mn\n0.129947 0.393832 0.143832 Mn\n0.460193 0.047935 0.798329 Mn\n0.870053 0.606168 0.856168 Mn\n0.210727 0.278299 0.537259 Mn\n0.789273 0.721701 0.462741 Mn\n0.106724 0.062594 0.310635 B\n0.546536 0.245013 0.022543 B\n0.893276 0.937406 0.689365 B\n0.453464 0.754987 0.977457 B\n0.767862 0.382017 0.639203 B\n0.232138 0.617983 0.360797 B\n0.378726 0.086138 0.316058 O\n0.972632 0.038097 0.214583 O\n0.383951 0.642357 0.266547 O\n0.684957 0.239706 0.114163 O\n0.276435 0.222571 0.021963 O\n0.694933 0.261031 0.929290 O\n0.027368 0.961903 0.785417 O\n0.305067 0.738969 0.070710 O\n0.621274 0.913862 0.683942 O\n0.723565 0.777429 0.978037 O\n0.033082 0.924253 0.598320 O\n0.315043 0.760294 0.885837 O\n0.616049 0.357643 0.733453 O\n0.046737 0.440831 0.645714 O\n0.634074 0.365856 0.544672 O\n0.966918 0.075747 0.401680 O\n0.365926 0.634144 0.455328 O\n0.953263 0.559169 0.354286 O\n",
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"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
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{
"id": "mp-774606",
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"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n6.255156 0.000000 0.000000\n0.000000 9.080285 0.000000\n0.000000 0.341330 10.439759\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.030453 0.240449 0.374291 Na\n0.469547 0.240449 0.874291 Na\n0.969547 0.759551 0.625709 Na\n0.530453 0.759551 0.125709 Na\n0.749878 0.342185 0.641389 Mn\n0.750122 0.342185 0.141389 Mn\n0.250122 0.657815 0.358611 Mn\n0.249878 0.657815 0.858611 Mn\n0.248800 0.432990 0.608627 P\n0.251200 0.432990 0.108627 P\n0.751200 0.567010 0.391373 P\n0.748800 0.567010 0.891373 P\n0.740248 0.077342 0.614795 C\n0.759752 0.077342 0.114795 C\n0.259752 0.922658 0.385205 C\n0.240248 0.922658 0.885205 C\n0.262443 0.056133 0.400126 O\n0.237557 0.056133 0.900126 O\n0.738836 0.142000 0.726193 O\n0.761164 0.142000 0.226193 O\n0.747002 0.178440 0.519954 O\n0.752998 0.178440 0.019954 O\n0.056341 0.328349 0.634323 O\n0.440918 0.333501 0.646917 O\n0.059082 0.333501 0.146917 O\n0.443659 0.328349 0.134323 O\n0.250794 0.475699 0.463117 O\n0.759732 0.425917 0.314364 O\n0.249206 0.475699 0.963117 O\n0.740268 0.425917 0.814364 O\n0.240268 0.574083 0.685636 O\n0.749206 0.524301 0.536883 O\n0.259732 0.574083 0.185636 O\n0.750794 0.524301 0.036883 O\n0.559082 0.666499 0.353083 O\n0.943659 0.671651 0.365677 O\n0.556341 0.671651 0.865677 O\n0.940918 0.666499 0.853083 O\n0.252998 0.821560 0.480046 O\n0.247002 0.821560 0.980046 O\n0.261164 0.858000 0.273807 O\n0.238836 0.858000 0.773807 O\n0.737557 0.943867 0.599874 O\n0.762443 0.943867 0.099874 O\n",
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],
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"volume_molar": 8.115706340377951,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
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{
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