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{
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"results": [
{
"id": "mp-1178156",
"created_at": "2022-09-04T14:44:20.045234Z",
"structure_string": "K4 As2 P2 C2 O14\n1.0\n6.847014 0.000000 0.000000\n0.000000 6.042719 0.000000\n0.000000 1.393895 9.786347\nK As P C O\n4 2 2 2 14\ndirect\n0.012825 0.255605 0.767071 K\n0.487175 0.255605 0.767071 K\n0.512825 0.744395 0.232929 K\n0.987175 0.744395 0.232929 K\n0.750000 0.824436 0.633026 As\n0.250000 0.175564 0.366974 As\n0.250000 0.751198 0.587741 P\n0.750000 0.248802 0.412259 P\n0.750000 0.708900 0.898682 C\n0.250000 0.291100 0.101318 C\n0.250000 0.275095 0.976889 O\n0.750000 0.907348 0.808508 O\n0.750000 0.533751 0.839785 O\n0.066396 0.842370 0.655667 O\n0.433604 0.842370 0.655667 O\n0.750000 0.135183 0.572198 O\n0.250000 0.501319 0.586998 O\n0.750000 0.498681 0.413002 O\n0.250000 0.864817 0.427802 O\n0.566396 0.157630 0.344333 O\n0.933604 0.157630 0.344333 O\n0.250000 0.466249 0.160215 O\n0.250000 0.092652 0.191492 O\n0.750000 0.724905 0.023111 O\n",
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{
"id": "mp-1110692",
"created_at": "2022-09-04T14:43:11.101507Z",
"structure_string": "Rb3 Sc1 Cl6\n1.0\n0.000000 5.600999 5.600999\n5.600999 0.000000 5.600999\n5.600999 5.600999 0.000000\nRb Sc Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sc\n0.777071 0.222929 0.222929 Cl\n0.222929 0.222929 0.777071 Cl\n0.222929 0.777071 0.777071 Cl\n0.222929 0.777071 0.222929 Cl\n0.777071 0.222929 0.777071 Cl\n0.777071 0.777071 0.222929 Cl\n",
"nsites": 10,
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"formula_full": "Rb3 Sc1 Cl6",
"formula_reduced": "Rb3ScCl6",
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"updated_at": "2021-11-28T01:35:56.006000Z",
"spacegroup": 225
},
{
"id": "mp-1228209",
"created_at": "2022-09-04T14:47:46.680943Z",
"structure_string": "Al6 Tl6 Si6 O24\n1.0\n6.383167 -6.445831 0.000000\n6.383167 6.445831 0.000000\n-0.125942 0.000000 9.070705\nAl Tl Si O\n6 6 6 24\ndirect\n0.501557 0.748789 0.995846 Al\n0.995846 0.501557 0.748789 Al\n0.748789 0.995846 0.501557 Al\n0.001557 0.495846 0.248789 Al\n0.248789 0.001557 0.495846 Al\n0.495846 0.248789 0.001557 Al\n0.352232 0.649580 0.351843 Tl\n0.649580 0.351843 0.352232 Tl\n0.351843 0.352232 0.649580 Tl\n0.149580 0.852232 0.851843 Tl\n0.851843 0.149580 0.852232 Tl\n0.852232 0.851843 0.149580 Tl\n0.998597 0.748833 0.500447 Si\n0.500447 0.998597 0.748833 Si\n0.748833 0.500447 0.998597 Si\n0.498597 0.000447 0.248833 Si\n0.248833 0.498597 0.000447 Si\n0.000447 0.248833 0.498597 Si\n0.650664 0.639918 0.947811 O\n0.947811 0.650664 0.639918 O\n0.639918 0.947811 0.650664 O\n0.350607 0.640992 0.055818 O\n0.055929 0.649937 0.359230 O\n0.362712 0.940066 0.351362 O\n0.649937 0.359230 0.055929 O\n0.940066 0.351362 0.362712 O\n0.640992 0.055818 0.350607 O\n0.351362 0.362712 0.940066 O\n0.055818 0.350607 0.640992 O\n0.359230 0.055929 0.649937 O\n0.149937 0.555929 0.859230 O\n0.440066 0.862712 0.851362 O\n0.140992 0.850607 0.555818 O\n0.851362 0.440066 0.862712 O\n0.555818 0.140992 0.850607 O\n0.859230 0.149937 0.555929 O\n0.150664 0.447811 0.139918 O\n0.447811 0.139918 0.150664 O\n0.139918 0.150664 0.447811 O\n0.850607 0.555818 0.140992 O\n0.555929 0.859230 0.149937 O\n0.862712 0.851362 0.440066 O\n",
"nsites": 42,
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"elements": [
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"formula_full": "Al6 Tl6 Si6 O24",
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"formula_anonymous": "ABCD4",
"energy": -309.83832862,
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"updated_at": "2021-11-28T01:38:21.004000Z",
"spacegroup": 161
},
{
"id": "mp-1374437",
"created_at": "2022-09-04T14:46:22.692311Z",
"structure_string": "Mg4 Ni4 P8 O28\n1.0\n6.495099 -0.089022 0.755374\n1.285317 5.450367 9.570187\n-0.363082 -5.738811 4.284292\nMg Ni P O\n4 4 8 28\ndirect\n0.845355 0.212551 0.912884 Mg\n0.845319 0.712494 0.412807 Mg\n0.154535 0.787413 0.087047 Mg\n0.154767 0.287446 0.587130 Mg\n0.683761 0.949072 0.862159 Ni\n0.316128 0.050858 0.138577 Ni\n0.684105 0.448789 0.361242 Ni\n0.316453 0.551131 0.638738 Ni\n0.171945 0.493343 0.261165 P\n0.171887 0.993383 0.761162 P\n0.828162 0.506638 0.738782 P\n0.828003 0.006723 0.238847 P\n0.629459 0.669966 0.027933 P\n0.629521 0.169916 0.527980 P\n0.370508 0.329979 0.972057 P\n0.370494 0.830035 0.472039 P\n0.759481 0.545419 0.940993 O\n0.759478 0.045452 0.441095 O\n0.240554 0.454552 0.058956 O\n0.240553 0.954539 0.558968 O\n0.018960 0.414474 0.353466 O\n0.019071 0.914495 0.853780 O\n0.980992 0.585495 0.646250 O\n0.980979 0.085487 0.146312 O\n0.595884 0.311781 0.034854 O\n0.595848 0.811752 0.534639 O\n0.404130 0.688221 0.965105 O\n0.404212 0.188197 0.465190 O\n0.339923 0.372397 0.758665 O\n0.339622 0.872428 0.258693 O\n0.660101 0.627590 0.241300 O\n0.660353 0.127540 0.741327 O\n0.925295 0.368216 0.770729 O\n0.924912 0.868259 0.270493 O\n0.074741 0.631763 0.229256 O\n0.074746 0.131777 0.729260 O\n0.634347 0.531693 0.611925 O\n0.633934 0.032195 0.112107 O\n0.365728 0.468292 0.388053 O\n0.365730 0.968286 0.888071 O\n0.256227 0.226728 0.036331 O\n0.256161 0.726778 0.536327 O\n0.743783 0.773242 0.963651 O\n0.743851 0.273215 0.463657 O\n",
"nsites": 44,
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"elements": [
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"O"
],
"chemical_system": "Mg-Ni-O-P",
"density": 3.3787634762141776,
"density_atomic": 0.08710974548101943,
"volume": 505.10995936255233,
"volume_molar": 6.913280169452659,
"formula_full": "Mg4 Ni4 P8 O28",
"formula_reduced": "MgNiP2O7",
"formula_anonymous": "ABC2D7",
"energy": -324.89571405,
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"updated_at": "2021-11-28T01:37:33.589000Z",
"spacegroup": 2
},
{
"id": "mp-1200024",
"created_at": "2022-09-04T14:46:00.699842Z",
"structure_string": "Fe6 B6 P6 H12 O36\n1.0\n3.796198 -6.575209 0.000000\n3.796198 6.575209 0.000000\n0.000000 0.000000 12.754565\nFe B P H O\n6 6 6 12 36\ndirect\n0.868578 0.000000 0.666667 Fe\n0.000000 0.868578 0.333333 Fe\n0.131422 0.131422 0.000000 Fe\n0.240842 0.240842 0.500000 Fe\n0.759158 0.000000 0.166667 Fe\n0.000000 0.759158 0.833333 Fe\n0.309910 0.562132 0.872033 B\n0.437868 0.747779 0.538699 B\n0.252221 0.690090 0.205366 B\n0.562132 0.309910 0.127967 B\n0.747779 0.437868 0.461301 B\n0.690090 0.252221 0.794634 B\n0.322448 0.249372 0.759863 P\n0.750628 0.073076 0.426529 P\n0.926924 0.677552 0.093196 P\n0.249372 0.322448 0.240137 P\n0.073076 0.750628 0.573471 P\n0.677552 0.926924 0.906804 P\n0.573152 0.308192 0.587167 H\n0.691808 0.264959 0.253834 H\n0.735041 0.426848 0.920500 H\n0.308192 0.573152 0.412833 H\n0.264959 0.691808 0.746166 H\n0.426848 0.735041 0.079500 H\n0.550235 0.637085 0.651549 H\n0.362915 0.913151 0.318216 H\n0.086849 0.449765 0.984883 H\n0.637085 0.550235 0.348451 H\n0.913151 0.362915 0.681784 H\n0.449765 0.086849 0.015117 H\n0.559040 0.347546 0.515513 O\n0.652454 0.211494 0.182179 O\n0.788506 0.440960 0.848846 O\n0.347546 0.559040 0.484487 O\n0.211494 0.652454 0.817821 O\n0.440960 0.788506 0.151154 O\n0.588810 0.761675 0.612499 O\n0.238325 0.827136 0.279165 O\n0.172864 0.411190 0.945832 O\n0.761675 0.588810 0.387501 O\n0.827136 0.238325 0.720835 O\n0.411190 0.172864 0.054168 O\n0.198059 0.220843 0.660024 O\n0.779157 0.977216 0.326691 O\n0.022784 0.801941 0.993357 O\n0.220843 0.198059 0.339976 O\n0.977216 0.779157 0.673309 O\n0.801941 0.022784 0.006642 O\n0.400390 0.468789 0.804209 O\n0.531211 0.931601 0.470875 O\n0.068399 0.599610 0.137542 O\n0.468789 0.400390 0.195791 O\n0.931601 0.531211 0.529125 O\n0.599610 0.068399 0.862458 O\n0.516739 0.242780 0.723965 O\n0.757220 0.273959 0.390631 O\n0.726041 0.483261 0.057298 O\n0.242780 0.516739 0.276035 O\n0.273959 0.757220 0.609369 O\n0.483261 0.726041 0.942702 O\n0.204518 0.086377 0.843275 O\n0.913623 0.118141 0.509942 O\n0.881859 0.795482 0.176608 O\n0.086377 0.204518 0.156725 O\n0.118141 0.913623 0.490058 O\n0.795482 0.881859 0.823392 O\n",
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"density": 3.061318175349192,
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"formula_full": "Fe6 B6 P6 H12 O36",
"formula_reduced": "FeBP(HO3)2",
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{
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"created_at": "2022-09-04T14:40:19.793695Z",
"structure_string": "Al2 Tl4 F10\n1.0\n4.482266 -4.519328 0.000000\n4.482266 4.519328 0.000000\n0.000000 0.000000 7.592248\nAl Tl F\n2 4 10\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.031831 0.490250 0.750000 Tl\n0.968169 0.509750 0.250000 Tl\n0.509750 0.968169 0.750000 Tl\n0.490250 0.031831 0.250000 Tl\n0.200494 0.799506 0.488330 F\n0.202572 0.202572 0.000000 F\n0.009942 0.990058 0.750000 F\n0.797428 0.797428 0.000000 F\n0.797428 0.797428 0.500000 F\n0.202572 0.202572 0.500000 F\n0.799506 0.200494 0.511670 F\n0.200494 0.799506 0.011670 F\n0.799506 0.200494 0.988330 F\n0.990058 0.009942 0.250000 F\n",
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"formula_full": "Al2 Tl4 F10",
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},
{
"id": "mp-767518",
"created_at": "2022-09-04T14:41:12.110320Z",
"structure_string": "Na4 Sc2 P2 C2 O14\n1.0\n6.747770 0.000000 0.000000\n0.000000 5.305171 0.000000\n0.000000 0.065368 9.059479\nNa Sc P C O\n4 2 2 2 14\ndirect\n0.499393 0.235637 0.777713 Na\n0.000607 0.235637 0.777713 Na\n0.500607 0.764363 0.222287 Na\n0.999393 0.764363 0.222287 Na\n0.750000 0.782835 0.642691 Sc\n0.250000 0.217165 0.357309 Sc\n0.250000 0.709296 0.575675 P\n0.750000 0.290704 0.424325 P\n0.750000 0.731396 0.926624 C\n0.250000 0.268604 0.073376 C\n0.250000 0.299217 0.935349 O\n0.750000 0.952967 0.861714 O\n0.750000 0.540247 0.832992 O\n0.061923 0.791487 0.659337 O\n0.438077 0.791487 0.659337 O\n0.750000 0.168441 0.582398 O\n0.250000 0.415885 0.557413 O\n0.750000 0.584115 0.442587 O\n0.250000 0.831559 0.417602 O\n0.561923 0.208513 0.340663 O\n0.938077 0.208513 0.340663 O\n0.250000 0.459753 0.167008 O\n0.250000 0.047033 0.138286 O\n0.750000 0.700783 0.064651 O\n",
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"formula_full": "Na4 Sc2 P2 C2 O14",
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"spacegroup": 11
},
{
"id": "mp-766471",
"created_at": "2022-09-04T14:46:57.814422Z",
"structure_string": "Li6 Mn4 C6 O18 F2\n1.0\n7.713597 3.800007 0.000000\n-7.713597 3.800007 0.000000\n0.000000 1.211786 6.365986\nLi Mn C O F\n6 4 6 18 2\ndirect\n0.570746 0.242603 0.476146 Li\n0.943896 0.177894 0.320124 Li\n0.942722 0.163850 0.820058 Li\n0.242603 0.570746 0.976146 Li\n0.163850 0.942722 0.320058 Li\n0.177894 0.943896 0.820124 Li\n0.621920 0.248606 0.970551 Mn\n0.701294 0.680661 0.155726 Mn\n0.680661 0.701294 0.655726 Mn\n0.248606 0.621920 0.470551 Mn\n0.320134 0.316529 0.006111 C\n0.948086 0.557075 0.191076 C\n0.941312 0.558139 0.694672 C\n0.316529 0.320134 0.506111 C\n0.558139 0.941312 0.194672 C\n0.557075 0.948086 0.691076 C\n0.323038 0.167047 0.031027 O\n0.293079 0.156840 0.527494 O\n0.475521 0.023183 0.764578 O\n0.731493 0.085205 0.088798 O\n0.740239 0.055855 0.607437 O\n0.497476 0.490019 0.457755 O\n0.751916 0.447245 0.205162 O\n0.156840 0.293079 0.027494 O\n0.756264 0.486655 0.698046 O\n0.023183 0.475521 0.264578 O\n0.977807 0.451089 0.798389 O\n0.167047 0.323038 0.531027 O\n0.055855 0.740239 0.107437 O\n0.085205 0.731493 0.588798 O\n0.490019 0.497476 0.957755 O\n0.486655 0.756264 0.198046 O\n0.447245 0.751916 0.705162 O\n0.451089 0.977807 0.298389 O\n0.878076 0.876924 0.861238 F\n0.876924 0.878076 0.361238 F\n",
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