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{
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"results": [
{
"id": "mp-1198414",
"created_at": "2022-09-04T14:43:55.674710Z",
"structure_string": "Tc1 P4 H36 C12 Br2\n1.0\n-4.965107 4.965107 6.546303\n4.965107 -4.965107 6.546303\n4.965107 4.965107 -6.546303\nTc P H C Br\n1 4 36 12 2\ndirect\n0.000000 0.000000 0.000000 Tc\n0.143748 0.143748 0.343557 P\n0.800191 0.800191 0.656443 P\n0.199809 0.856252 0.000000 P\n0.856252 0.199809 0.000000 P\n0.110446 0.899527 0.362409 H\n0.537118 0.748036 0.637591 H\n0.462882 0.100473 0.210918 H\n0.889554 0.251964 0.789082 H\n0.251964 0.889554 0.789082 H\n0.100473 0.462882 0.210918 H\n0.899527 0.110446 0.362409 H\n0.748036 0.537118 0.637591 H\n0.323430 0.991750 0.445161 H\n0.546589 0.878269 0.554839 H\n0.453411 0.008250 0.331679 H\n0.676570 0.121731 0.668321 H\n0.121731 0.676570 0.668321 H\n0.008250 0.453411 0.331679 H\n0.991750 0.323430 0.445161 H\n0.878269 0.546589 0.554839 H\n0.251160 0.092133 0.592904 H\n0.499229 0.658256 0.407096 H\n0.500771 0.907867 0.159027 H\n0.748840 0.341744 0.840973 H\n0.341744 0.748840 0.840973 H\n0.907867 0.500771 0.159027 H\n0.092133 0.251160 0.592904 H\n0.658256 0.499229 0.407096 H\n0.437577 0.311144 0.497046 H\n0.814098 0.940531 0.502954 H\n0.185902 0.688856 0.126434 H\n0.562423 0.059469 0.873566 H\n0.059469 0.562423 0.873566 H\n0.688856 0.185902 0.126434 H\n0.311144 0.437577 0.497046 H\n0.940531 0.814098 0.502954 H\n0.377180 0.377180 0.661720 H\n0.715460 0.715460 0.338280 H\n0.284540 0.622820 0.000000 H\n0.622820 0.284540 0.000000 H\n0.214668 0.019540 0.445313 C\n0.574227 0.769355 0.554687 C\n0.425773 0.980460 0.195128 C\n0.785332 0.230645 0.804872 C\n0.230645 0.785332 0.804872 C\n0.980460 0.425773 0.195128 C\n0.019540 0.214668 0.445313 C\n0.769355 0.574227 0.554687 C\n0.335946 0.335946 0.516625 C\n0.819321 0.819321 0.483375 C\n0.180679 0.664054 0.000000 C\n0.664054 0.180679 0.000000 C\n0.801014 0.801014 0.000000 Br\n0.198986 0.198986 0.000000 Br\n",
"nsites": 55,
"nelements": 5,
"elements": [
"Tc",
"P",
"H",
"C",
"Br"
],
"chemical_system": "Br-C-H-P-Tc",
"density": 1.445981448344986,
"density_atomic": 0.08520191789067147,
"volume": 645.5253750340966,
"volume_molar": 7.068081222922036,
"formula_full": "Tc1 P4 H36 C12 Br2",
"formula_reduced": "TcP4H36(C6Br)2",
"formula_anonymous": "AB2C4D12E36",
"energy": -281.38736545,
"energy_per_atom": -5.116133917272728,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -280.31936545,
"band_gap": 0.0608999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9991987,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.665000Z",
"spacegroup": 121
},
{
"id": "mp-1194514",
"created_at": "2022-09-04T14:47:05.547290Z",
"structure_string": "Ba4 Zn4 B14 Pb2 O31\n1.0\n7.110699 0.000000 0.000000\n3.528807 6.209360 0.000000\n1.994869 2.339669 16.110304\nBa Zn B Pb O\n4 4 14 2 31\ndirect\n0.102043 0.076261 0.591742 Ba\n0.833699 0.657990 0.743536 Ba\n0.366407 0.924923 0.179561 Ba\n0.087344 0.509246 0.341713 Ba\n0.748259 0.794193 0.515320 Zn\n0.043586 0.599168 0.122833 Zn\n0.437444 0.794098 0.417356 Zn\n0.152051 0.986093 0.812809 Zn\n0.025048 0.465405 0.964775 B\n0.477294 0.427578 0.169163 B\n0.597236 0.207304 0.576027 B\n0.973017 0.110098 0.377824 B\n0.328398 0.276296 0.760011 B\n0.726087 0.993334 0.328956 B\n0.462564 0.593393 0.604339 B\n0.445962 0.552113 0.766695 B\n0.745839 0.034890 0.166333 B\n0.864440 0.309137 0.173868 B\n0.589471 0.379728 0.357893 B\n0.203893 0.046551 0.973032 B\n0.213124 0.476389 0.557055 B\n0.714636 0.156057 0.766803 B\n0.766128 0.946269 0.966364 Pb\n0.516848 0.541412 0.957394 Pb\n0.174754 0.246889 0.988084 O\n0.783195 0.887784 0.107341 O\n0.762070 0.999944 0.575204 O\n0.918406 0.987036 0.759652 O\n0.410619 0.697895 0.826593 O\n0.273032 0.592708 0.179297 O\n0.545454 0.109577 0.760486 O\n0.279666 0.478547 0.775975 O\n0.024353 0.349209 0.188864 O\n0.453220 0.666748 0.683592 O\n0.666962 0.355628 0.784133 O\n0.795361 0.320754 0.384048 O\n0.946667 0.965338 0.343107 O\n0.493872 0.744111 0.538515 O\n0.021233 0.510892 0.532148 O\n0.056857 0.036638 0.929482 O\n0.163117 0.074930 0.404698 O\n0.692782 0.843150 0.394792 O\n0.736572 0.920313 0.249624 O\n0.423214 0.585855 0.359681 O\n0.240886 0.621039 0.591247 O\n0.525801 0.231104 0.148581 O\n0.913077 0.107234 0.157641 O\n0.391146 0.266777 0.549819 O\n0.849009 0.550961 0.916426 O\n0.169873 0.235726 0.743444 O\n0.065616 0.608010 0.998232 O\n0.391259 0.868532 0.004455 O\n0.555834 0.227101 0.330624 O\n0.646772 0.475073 0.174696 O\n0.632584 0.359911 0.602298 O\n",
"nsites": 55,
"nelements": 5,
"elements": [
"Ba",
"Zn",
"B",
"Pb",
"O"
],
"chemical_system": "B-Ba-O-Pb-Zn",
"density": 4.3716930406306975,
"density_atomic": 0.07732141963332682,
"volume": 711.316479454473,
"volume_molar": 7.788450843968152,
"formula_full": "Ba4 Zn4 B14 Pb2 O31",
"formula_reduced": "Ba4Zn4B14Pb2O31",
"formula_anonymous": "A2B4C4D14E31",
"energy": -418.20838506,
"energy_per_atom": -7.603788819272728,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -396.91138506,
"band_gap": 3.6652,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005783,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.221000Z",
"spacegroup": 1
},
{
"id": "mp-1200698",
"created_at": "2022-09-04T14:46:59.949567Z",
"structure_string": "P4 H36 W1 C12 Cl2\n1.0\n-4.942178 4.942178 6.498031\n4.942178 -4.942178 6.498031\n4.942178 4.942178 -6.498031\nP H W C Cl\n4 36 1 12 2\ndirect\n0.354742 0.354742 0.648095 P\n0.706647 0.706647 0.351905 P\n0.293353 0.645258 0.000000 P\n0.645258 0.293353 0.000000 P\n0.244130 0.412607 0.399509 H\n0.013098 0.844621 0.600491 H\n0.986902 0.587393 0.831522 H\n0.755870 0.155379 0.168478 H\n0.155379 0.755870 0.168478 H\n0.587393 0.986902 0.831522 H\n0.412607 0.244130 0.399509 H\n0.844621 0.013098 0.600491 H\n0.184244 0.517753 0.562807 H\n0.954946 0.621437 0.437193 H\n0.045054 0.482247 0.666491 H\n0.815756 0.378563 0.333509 H\n0.378563 0.815756 0.333509 H\n0.482247 0.045054 0.666491 H\n0.517753 0.184244 0.562807 H\n0.621437 0.954946 0.437193 H\n0.396910 0.599458 0.634362 H\n0.965096 0.762548 0.365638 H\n0.034904 0.400542 0.797452 H\n0.603090 0.237452 0.202548 H\n0.237452 0.603090 0.202548 H\n0.400542 0.034904 0.797452 H\n0.599458 0.396910 0.634362 H\n0.762548 0.965096 0.365638 H\n0.115683 0.115683 0.330018 H\n0.785665 0.785665 0.669982 H\n0.214335 0.884317 0.000000 H\n0.884317 0.214335 0.000000 H\n0.061592 0.188625 0.501229 H\n0.687396 0.560363 0.498771 H\n0.312604 0.811375 0.872967 H\n0.938408 0.439637 0.127033 H\n0.439637 0.938408 0.127033 H\n0.811375 0.312604 0.872967 H\n0.188625 0.061592 0.501229 H\n0.560363 0.687396 0.498771 H\n0.500000 0.500000 0.000000 W\n0.161741 0.161741 0.478565 C\n0.683176 0.683176 0.521435 C\n0.316824 0.838259 0.000000 C\n0.838259 0.316824 0.000000 C\n0.287017 0.482923 0.550517 C\n0.932406 0.736501 0.449483 C\n0.067594 0.517077 0.804094 C\n0.712983 0.263499 0.195906 C\n0.263499 0.712983 0.195906 C\n0.517077 0.067594 0.804094 C\n0.482923 0.287017 0.550517 C\n0.736501 0.932406 0.449483 C\n0.690259 0.690259 0.000000 Cl\n0.309741 0.309741 0.000000 Cl\n",
"nsites": 55,
"nelements": 5,
"elements": [
"P",
"H",
"W",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-P-W",
"density": 1.4622624265109387,
"density_atomic": 0.08663315943723168,
"volume": 634.8608357040141,
"volume_molar": 6.951311482946922,
"formula_full": "P4 H36 W1 C12 Cl2",
"formula_reduced": "P4H36W(C6Cl)2",
"formula_anonymous": "AB2C4D12E36",
"energy": -284.50954699,
"energy_per_atom": -5.172900854363636,
"energy_above_hull": null,
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"energy_uncorrected": -283.28154699,
"band_gap": 1.0356999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9968011,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.435000Z",
"spacegroup": 121
},
{
"id": "mp-542450",
"created_at": "2022-09-04T14:46:29.716657Z",
"structure_string": "Cs3 Mn4 P12 O36\n1.0\n5.089565 8.238834 0.000000\n-5.089565 8.238834 0.000000\n0.000000 7.604843 10.079514\nCs Mn P O\n3 4 12 36\ndirect\n0.000000 0.000000 0.500000 Cs\n0.784218 0.215782 0.000000 Cs\n0.215782 0.784218 0.000000 Cs\n0.208192 0.208192 0.588525 Mn\n0.791808 0.791808 0.411475 Mn\n0.749438 0.749438 0.927186 Mn\n0.250562 0.250562 0.072814 Mn\n0.834974 0.418745 0.199706 P\n0.581255 0.165026 0.800294 P\n0.165026 0.581255 0.800294 P\n0.418745 0.834974 0.199706 P\n0.606494 0.197833 0.371606 P\n0.802167 0.393506 0.628394 P\n0.393506 0.802167 0.628394 P\n0.197833 0.606494 0.371606 P\n0.333188 0.333188 0.273215 P\n0.666812 0.666812 0.726785 P\n0.762032 0.762032 0.175215 P\n0.237968 0.237968 0.824785 P\n0.680071 0.346564 0.328479 O\n0.653436 0.319929 0.671521 O\n0.319929 0.653436 0.671521 O\n0.346564 0.680071 0.328479 O\n0.994997 0.294038 0.209809 O\n0.705962 0.005003 0.790191 O\n0.005003 0.705962 0.790191 O\n0.294038 0.994997 0.209809 O\n0.813889 0.563832 0.239698 O\n0.436168 0.186111 0.760302 O\n0.186111 0.436168 0.760302 O\n0.563832 0.813889 0.239698 O\n0.800352 0.491347 0.075648 O\n0.508653 0.199648 0.924352 O\n0.199648 0.508653 0.924352 O\n0.491347 0.800352 0.075648 O\n0.750654 0.054689 0.344002 O\n0.945311 0.249346 0.655998 O\n0.249346 0.945311 0.655998 O\n0.054689 0.750654 0.344002 O\n0.473341 0.177601 0.506362 O\n0.822399 0.526659 0.493638 O\n0.526659 0.822399 0.493638 O\n0.177601 0.473341 0.506362 O\n0.524088 0.274519 0.260859 O\n0.725481 0.475912 0.739141 O\n0.475912 0.725481 0.739141 O\n0.274519 0.524088 0.260859 O\n0.338949 0.338949 0.150405 O\n0.661051 0.661051 0.849595 O\n0.230422 0.230422 0.407402 O\n0.769578 0.769578 0.592598 O\n0.825624 0.825624 0.225124 O\n0.174376 0.174376 0.774876 O\n0.822761 0.822761 0.026523 O\n0.177239 0.177239 0.973477 O\n",
"nsites": 55,
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"elements": [
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"Mn",
"P",
"O"
],
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"density": 3.0765322862377156,
"density_atomic": 0.0650648875648973,
"volume": 845.3099983480593,
"volume_molar": 9.255592356158873,
"formula_full": "Cs3 Mn4 P12 O36",
"formula_reduced": "Cs3Mn4(PO3)12",
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"energy": -426.43899802,
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"updated_at": "2021-11-28T01:37:41.993000Z",
"spacegroup": 12
},
{
"id": "mp-1213332",
"created_at": "2022-09-04T14:46:29.268264Z",
"structure_string": "Fe6 Cu1 P4 H16 O28\n1.0\n7.276062 -0.041074 2.765205\n2.421048 6.952086 3.068390\n0.001392 0.030982 10.347185\nFe Cu P H O\n6 1 4 16 28\ndirect\n0.716779 0.317234 0.246015 Fe\n0.283221 0.682766 0.753985 Fe\n0.240770 0.316263 0.724357 Fe\n0.759230 0.683737 0.275643 Fe\n0.246225 0.000956 0.241641 Fe\n0.753775 0.999044 0.758359 Fe\n0.000000 0.500000 0.000000 Cu\n0.653004 0.116548 0.051542 P\n0.346996 0.883452 0.948458 P\n0.160111 0.118250 0.535892 P\n0.839889 0.881750 0.464108 P\n0.155363 0.636656 0.181860 H\n0.844637 0.363344 0.818140 H\n0.658359 0.677431 0.046576 H\n0.341641 0.322569 0.953424 H\n0.130228 0.427657 0.261564 H\n0.869772 0.572343 0.738436 H\n0.409112 0.575475 0.331461 H\n0.590888 0.424525 0.668539 H\n0.162415 0.679506 0.548871 H\n0.837585 0.320494 0.451129 H\n0.353897 0.379494 0.404377 H\n0.646103 0.620506 0.595623 H\n0.575631 0.207912 0.568285 H\n0.424368 0.792088 0.431715 H\n0.017235 0.164582 0.076138 H\n0.982765 0.835418 0.923862 H\n0.194733 0.162478 0.370121 O\n0.805267 0.837522 0.629880 O\n0.217951 0.083289 0.874275 O\n0.782049 0.916711 0.125725 O\n0.538543 0.218107 0.667271 O\n0.461457 0.781893 0.332729 O\n0.271904 0.849520 0.114143 O\n0.728096 0.150480 0.885857 O\n0.422901 0.455460 0.313876 O\n0.577099 0.544540 0.686124 O\n0.676791 0.273317 0.088759 O\n0.323209 0.726683 0.911241 O\n0.070126 0.560275 0.204546 O\n0.929874 0.439725 0.795454 O\n0.233162 0.585167 0.623623 O\n0.766838 0.414833 0.376377 O\n0.216970 0.270674 0.557250 O\n0.783030 0.729326 0.442750 O\n0.016408 0.226089 0.142573 O\n0.983592 0.773911 0.857427 O\n0.434470 0.134573 0.094036 O\n0.565531 0.865427 0.905964 O\n0.055946 0.861379 0.391788 O\n0.944054 0.138621 0.608212 O\n0.704216 0.085271 0.403102 O\n0.295784 0.914729 0.596898 O\n0.741792 0.584513 0.116238 O\n0.258207 0.415487 0.883762 O\n",
"nsites": 55,
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"elements": [
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"Cu",
"P",
"H",
"O"
],
"chemical_system": "Cu-Fe-H-O-P",
"density": 3.1270617873730737,
"density_atomic": 0.10497830896597382,
"volume": 523.9177554081855,
"volume_molar": 5.7365572176933535,
"formula_full": "Fe6 Cu1 P4 H16 O28",
"formula_reduced": "Fe6CuP4(H4O7)4",
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"energy": -366.18732452,
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"updated_at": "2021-11-28T01:37:33.161000Z",
"spacegroup": 2
},
{
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"updated_at": "2021-11-28T01:35:38.156000Z",
"spacegroup": 2
},
{
"id": "mp-1204195",
"created_at": "2022-09-04T14:41:58.731068Z",
"structure_string": "U6 Fe30 P19\n1.0\n14.628571 0.000000 0.000000\n0.000000 3.598695 0.000000\n-7.311617 0.000000 12.672323\nU Fe P\n6 30 19\ndirect\n0.099543 0.000000 0.706322 U\n0.293778 0.000000 0.393356 U\n0.606696 0.000000 0.900563 U\n0.394485 0.500000 0.098756 U\n0.901148 0.500000 0.295697 U\n0.704249 0.500000 0.605325 U\n0.535516 0.000000 0.076007 Fe\n0.923993 0.000000 0.459540 Fe\n0.540490 0.000000 0.464488 Fe\n0.028996 0.000000 0.891116 Fe\n0.108873 0.000000 0.138121 Fe\n0.862580 0.000000 0.970751 Fe\n0.415888 0.000000 0.263943 Fe\n0.736101 0.000000 0.152066 Fe\n0.847973 0.000000 0.584017 Fe\n0.230670 0.000000 0.957759 Fe\n0.042363 0.000000 0.272823 Fe\n0.727230 0.000000 0.769541 Fe\n0.349237 0.000000 0.775764 Fe\n0.224258 0.000000 0.573484 Fe\n0.426575 0.000000 0.650803 Fe\n0.269541 0.500000 0.231372 Fe\n0.768626 0.500000 0.038255 Fe\n0.961545 0.500000 0.730248 Fe\n0.159794 0.500000 0.033513 Fe\n0.966567 0.500000 0.126274 Fe\n0.873688 0.500000 0.840291 Fe\n0.572591 0.500000 0.348176 Fe\n0.651769 0.500000 0.224427 Fe\n0.775600 0.500000 0.427407 Fe\n0.263990 0.500000 0.845897 Fe\n0.154029 0.500000 0.418116 Fe\n0.581929 0.500000 0.735858 Fe\n0.075602 0.500000 0.540518 Fe\n0.459404 0.500000 0.535047 Fe\n0.464859 0.500000 0.924393 Fe\n0.253515 0.000000 0.124171 P\n0.875937 0.000000 0.129449 P\n0.870540 0.000000 0.746320 P\n0.554050 0.000000 0.237150 P\n0.762786 0.000000 0.317041 P\n0.682983 0.000000 0.445744 P\n0.371649 0.000000 0.936210 P\n0.063739 0.000000 0.435400 P\n0.564645 0.000000 0.628355 P\n0.434410 0.500000 0.371528 P\n0.628388 0.500000 0.062953 P\n0.937114 0.500000 0.565558 P\n0.125495 0.500000 0.870561 P\n0.129437 0.500000 0.254953 P\n0.744818 0.500000 0.874285 P\n0.236877 0.500000 0.682221 P\n0.317768 0.500000 0.554719 P\n0.445446 0.500000 0.763200 P\n0.000228 0.500000 0.000150 P\n",
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"nelements": 3,
"elements": [
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"Fe",
"P"
],
"chemical_system": "Fe-P-U",
"density": 9.18989490737766,
"density_atomic": 0.08244408666702349,
"volume": 667.1187980059126,
"volume_molar": 7.304515100424752,
"formula_full": "U6 Fe30 P19",
"formula_reduced": "U6Fe30P19",
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"updated_at": "2021-11-28T01:35:37.782000Z",
"spacegroup": 174
}
]
}