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{
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"results": [
{
"id": "mp-721789",
"created_at": "2022-09-04T14:41:10.199785Z",
"structure_string": "Cu2 H36 C8 N20 Cl4 O4\n1.0\n6.910047 0.000000 0.000000\n-1.993727 9.628622 0.000000\n-3.209741 -4.170203 11.432580\nCu H C N Cl O\n2 36 8 20 4 4\ndirect\n0.295425 0.052745 0.060028 Cu\n0.704575 0.947255 0.939972 Cu\n0.940963 0.543369 0.119757 H\n0.059037 0.456631 0.880243 H\n0.779816 0.538077 0.188545 H\n0.220184 0.461923 0.811455 H\n0.248131 0.642396 0.349715 H\n0.751869 0.357604 0.650285 H\n0.897087 0.319427 0.572171 H\n0.102913 0.680573 0.427829 H\n0.235998 0.250366 0.962561 H\n0.764002 0.749634 0.037439 H\n0.013283 0.879636 0.680920 H\n0.986717 0.120364 0.319080 H\n0.116510 0.255379 0.784581 H\n0.883490 0.744621 0.215419 H\n0.040543 0.097716 0.663008 H\n0.959457 0.902284 0.336992 H\n0.976745 0.655625 0.665324 H\n0.023255 0.344375 0.334676 H\n0.064556 0.597685 0.781430 H\n0.935444 0.402315 0.218570 H\n0.233916 0.768917 0.960729 H\n0.766084 0.231083 0.039271 H\n0.356972 0.336483 0.157809 H\n0.643028 0.663517 0.842191 H\n0.517467 0.508096 0.335524 H\n0.482533 0.491904 0.664476 H\n0.638705 0.453155 0.451708 H\n0.361295 0.546845 0.548292 H\n0.587271 0.227668 0.437464 H\n0.412729 0.772332 0.562536 H\n0.660751 0.015633 0.442908 H\n0.339249 0.984367 0.557092 H\n0.517505 0.852871 0.329472 H\n0.482495 0.147129 0.670528 H\n0.374585 0.857452 0.156920 H\n0.625415 0.142548 0.843080 H\n0.125212 0.071643 0.825266 C\n0.874788 0.928357 0.174734 C\n0.121908 0.820586 0.824754 C\n0.878092 0.179414 0.175246 C\n0.474562 0.285853 0.294111 C\n0.525438 0.714147 0.705889 C\n0.476827 0.035540 0.293811 C\n0.523173 0.964460 0.706189 C\n0.212426 0.138570 0.938630 N\n0.787574 0.861430 0.061370 N\n0.067360 0.143558 0.750396 N\n0.932640 0.856442 0.249604 N\n0.078068 0.921339 0.772202 N\n0.921932 0.078661 0.227798 N\n0.071707 0.681419 0.748464 N\n0.928293 0.318581 0.251536 N\n0.209431 0.857675 0.937961 N\n0.790569 0.142325 0.062039 N\n0.373924 0.246748 0.181649 N\n0.626076 0.753252 0.818351 N\n0.547840 0.427187 0.367273 N\n0.452160 0.572813 0.632727 N\n0.511180 0.183980 0.347403 N\n0.488820 0.816020 0.652597 N\n0.537496 0.962519 0.367639 N\n0.462504 0.037481 0.632361 N\n0.386812 0.968056 0.180633 N\n0.613188 0.031944 0.819367 N\n0.901846 0.788602 0.497377 Cl\n0.098154 0.211398 0.502623 Cl\n0.700912 0.398414 0.810306 Cl\n0.299088 0.601586 0.189694 Cl\n0.789704 0.516637 0.110152 O\n0.210296 0.483363 0.889848 O\n0.773300 0.355351 0.574546 O\n0.226700 0.644649 0.425454 O\n",
"nsites": 74,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Cu-H-N-O",
"density": 1.6272459514129738,
"density_atomic": 0.097284204462468,
"volume": 760.6579136754829,
"volume_molar": 6.190255441029306,
"formula_full": "Cu2 H36 C8 N20 Cl4 O4",
"formula_reduced": "CuH18C4N10(ClO)2",
"formula_anonymous": "AB2C2D4E10F18",
"energy": -438.91174167,
"energy_per_atom": -5.931239752297298,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -426.48774167,
"band_gap": 1.5332,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0113685,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.593000Z",
"spacegroup": 2
},
{
"id": "mp-743619",
"created_at": "2022-09-04T14:41:09.807229Z",
"structure_string": "Co2 H12 C4 S4 N4 O6\n1.0\n3.039346 6.320792 0.000000\n-3.039346 6.320792 0.000000\n0.000000 0.249197 10.643805\nCo H C S N O\n2 12 4 4 4 6\ndirect\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.254555 0.004980 0.493480 H\n0.995020 0.745445 0.006520 H\n0.745445 0.995020 0.506520 H\n0.004980 0.254555 0.993480 H\n0.061676 0.104826 0.606230 H\n0.895174 0.938324 0.893770 H\n0.938324 0.895174 0.393770 H\n0.104826 0.061676 0.106230 H\n0.215301 0.884139 0.791681 H\n0.115861 0.784699 0.708319 H\n0.784699 0.115861 0.208319 H\n0.884139 0.215301 0.291681 H\n0.747682 0.592124 0.766413 C\n0.407876 0.252318 0.733587 C\n0.252318 0.407876 0.233587 C\n0.592124 0.747682 0.266413 C\n0.630160 0.598270 0.901562 S\n0.401730 0.369840 0.598438 S\n0.369840 0.401730 0.098438 S\n0.598270 0.630160 0.401562 S\n0.830308 0.588316 0.667778 N\n0.411684 0.169692 0.832222 N\n0.169692 0.411684 0.332222 N\n0.588316 0.830308 0.167778 N\n0.097682 0.151008 0.525846 O\n0.848992 0.902318 0.974154 O\n0.902318 0.848992 0.474154 O\n0.151008 0.097682 0.025846 O\n0.066096 0.933904 0.750000 O\n0.933904 0.066096 0.250000 O\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Co",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O-S",
"density": 1.8608386722520647,
"density_atomic": 0.07824767300294909,
"volume": 408.9578484818832,
"volume_molar": 7.696255401452042,
"formula_full": "Co2 H12 C4 S4 N4 O6",
"formula_reduced": "CoH6C2S2N2O3",
"formula_anonymous": "AB2C2D2E3F6",
"energy": -193.37327339,
"energy_per_atom": -6.0429147934375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -182.51927339,
"band_gap": 1.8544,
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"is_magnetic": true,
"total_magnetization": 1.9993509,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.729000Z",
"spacegroup": 15
},
{
"id": "mp-1233636",
"created_at": "2022-09-04T14:41:09.785172Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.314331 0.623539 -1.043143\n-0.780281 7.673504 -2.720983\n0.216016 -0.092669 9.868805\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.145743 0.736383 0.031729 Sr\n0.856547 0.243556 0.998109 Sr\n0.089299 0.723900 0.700864 Mg\n0.985194 0.269796 0.582686 Zn\n0.914078 0.659929 0.363537 Zn\n0.524863 0.855060 0.481951 Sn\n0.387045 0.208225 0.464750 Sn\n0.390154 0.451481 0.246387 P\n0.636935 0.548854 0.775420 P\n0.759487 0.963754 0.241163 P\n0.251556 0.044053 0.771876 P\n0.767463 0.511805 0.911364 O\n0.671787 0.464607 0.242428 O\n0.776479 0.694187 0.754697 O\n0.039937 0.172184 0.742839 O\n0.355730 0.591840 0.780249 O\n0.248127 0.876563 0.624782 O\n0.762721 0.125795 0.388751 O\n0.161960 0.963002 0.876120 O\n0.332680 0.284113 0.275271 O\n0.821820 0.013654 0.116220 O\n0.228222 0.455589 0.104882 O\n0.303104 0.612150 0.378093 O\n0.655947 0.384070 0.629342 O\n0.504346 0.878531 0.215402 O\n0.969899 0.830802 0.268936 O\n0.506496 0.121299 0.813403 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
"Sr",
"Mg",
"Zn",
"Sn",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sn-Sr-Zn",
"density": 3.864596171784054,
"density_atomic": 0.06630745583789364,
"volume": 407.1940275616778,
"volume_molar": 9.082147224473124,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -185.65826763,
"energy_per_atom": -6.876232134444445,
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"energy_uncorrected": -174.66626763,
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"updated_at": "2021-11-28T01:35:20.974000Z",
"spacegroup": 1
},
{
"id": "mp-1201000",
"created_at": "2022-09-04T14:41:03.016297Z",
"structure_string": "In8 H80 C16 Se8 Cl24 O16\n1.0\n10.855201 0.000000 0.000000\n0.000000 11.177896 0.000000\n0.000000 0.000000 17.705000\nIn H C Se Cl O\n8 80 16 8 24 16\ndirect\n0.247325 0.482291 0.681408 In\n0.747325 0.517709 0.818592 In\n0.752675 0.017709 0.181408 In\n0.252675 0.982291 0.318592 In\n0.752675 0.517709 0.318592 In\n0.252675 0.482291 0.181408 In\n0.247325 0.982291 0.818592 In\n0.747325 0.017709 0.681408 In\n0.059880 0.369343 0.778870 H\n0.559880 0.630657 0.721130 H\n0.940120 0.130657 0.278870 H\n0.440120 0.869343 0.221130 H\n0.940120 0.630657 0.221130 H\n0.440120 0.369343 0.278870 H\n0.059880 0.869343 0.721130 H\n0.559880 0.130657 0.778870 H\n0.134029 0.265052 0.735290 H\n0.634029 0.734948 0.764710 H\n0.865971 0.234948 0.235290 H\n0.365971 0.765052 0.264710 H\n0.865971 0.734948 0.264710 H\n0.365971 0.265052 0.235290 H\n0.134029 0.765052 0.764710 H\n0.634029 0.234948 0.735290 H\n0.164498 0.457714 0.464984 H\n0.664498 0.542286 0.035016 H\n0.835502 0.042286 0.964984 H\n0.335502 0.957714 0.535016 H\n0.835502 0.542286 0.535016 H\n0.335502 0.457714 0.964984 H\n0.164498 0.957714 0.035016 H\n0.664498 0.042286 0.464984 H\n0.297314 0.381357 0.427883 H\n0.797314 0.618643 0.072117 H\n0.702686 0.118643 0.927883 H\n0.202686 0.881357 0.572117 H\n0.702686 0.618643 0.572117 H\n0.202686 0.381357 0.927883 H\n0.297314 0.881357 0.072117 H\n0.797314 0.118643 0.427883 H\n0.317297 0.509402 0.488900 H\n0.817297 0.490598 0.011100 H\n0.682703 0.990598 0.988900 H\n0.182703 0.009402 0.511100 H\n0.682703 0.490598 0.511100 H\n0.182703 0.509402 0.988900 H\n0.317297 0.009402 0.011100 H\n0.817297 0.990598 0.488900 H\n0.446853 0.209044 0.602671 H\n0.946853 0.790956 0.897329 H\n0.553147 0.290956 0.102671 H\n0.053147 0.709044 0.397329 H\n0.553147 0.790956 0.397329 H\n0.053147 0.209044 0.102671 H\n0.446853 0.709044 0.897329 H\n0.946853 0.290956 0.602671 H\n0.455103 0.248480 0.503890 H\n0.955103 0.751520 0.996110 H\n0.544897 0.251520 0.003890 H\n0.044897 0.748480 0.496110 H\n0.544897 0.751520 0.496110 H\n0.044897 0.248480 0.003890 H\n0.455103 0.748480 0.996110 H\n0.955103 0.251520 0.503890 H\n0.487458 0.359972 0.575550 H\n0.987458 0.640028 0.924450 H\n0.512542 0.140028 0.075550 H\n0.012542 0.859972 0.424450 H\n0.512542 0.640028 0.424450 H\n0.012542 0.359972 0.075550 H\n0.487458 0.859972 0.924450 H\n0.987458 0.140028 0.575550 H\n0.366354 0.273567 0.747644 H\n0.866354 0.726433 0.752356 H\n0.633646 0.226433 0.247644 H\n0.133646 0.773567 0.252356 H\n0.633646 0.726433 0.252356 H\n0.133646 0.273567 0.247644 H\n0.366354 0.773567 0.752356 H\n0.866354 0.226433 0.747644 H\n0.435912 0.382993 0.786608 H\n0.935912 0.617007 0.713392 H\n0.564088 0.117007 0.286608 H\n0.064088 0.882993 0.213392 H\n0.564088 0.617007 0.213392 H\n0.064088 0.382993 0.286608 H\n0.435912 0.882993 0.713392 H\n0.935912 0.117007 0.786608 H\n0.433959 0.280305 0.560951 C\n0.933959 0.719695 0.939049 C\n0.566041 0.219695 0.060951 C\n0.066041 0.780305 0.439049 C\n0.566041 0.719695 0.439049 C\n0.066041 0.280305 0.060951 C\n0.433959 0.780305 0.939049 C\n0.933959 0.219695 0.560951 C\n0.260044 0.431554 0.475832 C\n0.760044 0.568446 0.024168 C\n0.739956 0.068446 0.975832 C\n0.239956 0.931554 0.524168 C\n0.739956 0.568446 0.524168 C\n0.239956 0.431554 0.975832 C\n0.260044 0.931554 0.024168 C\n0.760044 0.068446 0.475832 C\n0.257906 0.320301 0.561669 Se\n0.757906 0.679699 0.938331 Se\n0.742094 0.179699 0.061669 Se\n0.242094 0.820301 0.438331 Se\n0.742094 0.679699 0.438331 Se\n0.242094 0.320301 0.061669 Se\n0.257906 0.820301 0.938331 Se\n0.757906 0.179699 0.561669 Se\n0.423347 0.603238 0.631826 Cl\n0.923347 0.396762 0.868174 Cl\n0.576653 0.896762 0.131826 Cl\n0.076653 0.103238 0.368174 Cl\n0.576653 0.396762 0.368174 Cl\n0.076653 0.603238 0.131826 Cl\n0.423347 0.103238 0.868174 Cl\n0.923347 0.896762 0.631826 Cl\n0.237203 0.606303 0.798715 Cl\n0.737203 0.393697 0.701285 Cl\n0.762797 0.893697 0.298715 Cl\n0.262797 0.106303 0.201285 Cl\n0.762797 0.393697 0.201285 Cl\n0.262797 0.606303 0.298715 Cl\n0.237203 0.106303 0.701285 Cl\n0.737203 0.893697 0.798715 Cl\n0.066979 0.584472 0.621838 Cl\n0.566979 0.415528 0.878162 Cl\n0.933021 0.915528 0.121838 Cl\n0.433021 0.084472 0.378162 Cl\n0.933021 0.415528 0.378162 Cl\n0.433021 0.584472 0.121838 Cl\n0.066979 0.084472 0.878162 Cl\n0.566979 0.915528 0.621838 Cl\n0.107698 0.349797 0.732700 O\n0.607698 0.650203 0.767300 O\n0.892302 0.150203 0.232700 O\n0.392302 0.849797 0.267300 O\n0.892302 0.650203 0.267300 O\n0.392302 0.349797 0.232700 O\n0.107698 0.849797 0.767300 O\n0.607698 0.150203 0.732700 O\n0.388906 0.358071 0.741064 O\n0.888906 0.641929 0.758936 O\n0.611094 0.141929 0.241064 O\n0.111094 0.858071 0.258936 O\n0.611094 0.641929 0.258936 O\n0.111094 0.358071 0.241064 O\n0.388906 0.858071 0.758936 O\n0.888906 0.141929 0.741064 O\n",
"nsites": 152,
"nelements": 6,
"elements": [
"In",
"H",
"C",
"Se",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-In-O-Se",
"density": 2.2646806158315083,
"density_atomic": 0.07075379236924552,
"volume": 2148.2947402557843,
"volume_molar": 8.511403499860508,
"formula_full": "In8 H80 C16 Se8 Cl24 O16",
"formula_reduced": "InH10C2SeCl3O2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -716.92275885,
"energy_per_atom": -4.716597097697369,
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"energy_uncorrected": -687.41875885,
"band_gap": 3.3684000000000003,
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"updated_at": "2021-11-28T01:35:12.182000Z",
"spacegroup": 61
},
{
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