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{
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"results": [
{
"id": "mp-771955",
"created_at": "2022-09-04T14:43:37.231840Z",
"structure_string": "Sr12 La4 Br36\n1.0\n7.269766 0.000000 0.000000\n0.000000 7.810688 0.000000\n0.000000 1.024266 30.644094\nSr La Br\n12 4 36\ndirect\n0.969830 0.672149 0.932988 Sr\n0.003478 0.703624 0.692173 Sr\n0.030170 0.672149 0.432988 Sr\n0.996522 0.703624 0.192173 Sr\n0.987909 0.316932 0.568760 Sr\n0.984854 0.283062 0.809232 Sr\n0.012091 0.316932 0.068760 Sr\n0.015146 0.283062 0.309232 Sr\n0.520738 0.214511 0.692096 Sr\n0.514970 0.177362 0.931715 Sr\n0.479262 0.214511 0.192096 Sr\n0.485030 0.177362 0.431715 Sr\n0.520735 0.795683 0.807001 La\n0.544767 0.820137 0.567437 La\n0.479265 0.795683 0.307001 La\n0.455233 0.820137 0.067437 La\n0.800386 0.984194 0.869646 Br\n0.821117 0.990093 0.751351 Br\n0.817811 0.998053 0.628840 Br\n0.199614 0.984194 0.369646 Br\n0.178883 0.990093 0.251351 Br\n0.709702 0.891671 0.991485 Br\n0.182189 0.998053 0.128840 Br\n0.326190 0.849542 0.894546 Br\n0.290298 0.891671 0.491485 Br\n0.393362 0.843752 0.706182 Br\n0.673810 0.849542 0.394546 Br\n0.606638 0.843752 0.206182 Br\n0.151743 0.642869 0.795545 Br\n0.200195 0.646004 0.599924 Br\n0.848257 0.642869 0.295545 Br\n0.799805 0.646004 0.099924 Br\n0.753452 0.584092 0.510270 Br\n0.683086 0.502340 0.868039 Br\n0.694996 0.506105 0.750831 Br\n0.701959 0.517339 0.628772 Br\n0.246548 0.584092 0.010270 Br\n0.316914 0.502340 0.368039 Br\n0.305004 0.506105 0.250831 Br\n0.298041 0.517339 0.128772 Br\n0.762033 0.395074 0.989460 Br\n0.237967 0.395074 0.489460 Br\n0.156766 0.344855 0.900190 Br\n0.119425 0.329028 0.699170 Br\n0.843234 0.344855 0.400190 Br\n0.880575 0.329028 0.199170 Br\n0.387001 0.154004 0.797048 Br\n0.350272 0.132587 0.599307 Br\n0.612999 0.154004 0.297048 Br\n0.649728 0.132587 0.099307 Br\n0.758290 0.074203 0.509805 Br\n0.241710 0.074203 0.009805 Br\n",
"nsites": 52,
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"elements": [
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"La",
"Br"
],
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"density": 4.278780614757577,
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"volume": 1740.0290861604026,
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"formula_full": "Sr12 La4 Br36",
"formula_reduced": "Sr3LaBr9",
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"updated_at": "2021-11-28T01:36:21.095000Z",
"spacegroup": 7
},
{
"id": "mp-771344",
"created_at": "2022-09-04T14:43:37.100475Z",
"structure_string": "Li12 Fe4 P4 C4 O28\n1.0\n-0.000268 0.001036 6.599423\n8.466710 0.131125 0.000169\n0.284168 10.139478 0.002575\nLi Fe P C O\n12 4 4 4 28\ndirect\n0.518911 0.998979 0.018283 Li\n0.519006 0.999202 0.518396 Li\n0.018632 0.001110 0.481772 Li\n0.019024 0.000898 0.981544 Li\n0.208558 0.176833 0.211897 Li\n0.208789 0.177117 0.711874 Li\n0.707928 0.822948 0.287876 Li\n0.708004 0.822675 0.787869 Li\n0.391649 0.521568 0.219250 Li\n0.391557 0.521874 0.719039 Li\n0.891729 0.478281 0.280576 Li\n0.891427 0.478000 0.780784 Li\n0.749184 0.281462 0.516913 Fe\n0.249724 0.718555 0.983029 Fe\n0.749148 0.281160 0.016951 Fe\n0.249193 0.719109 0.483119 Fe\n0.248653 0.330401 0.474990 P\n0.248657 0.330273 0.974929 P\n0.748921 0.669660 0.025012 P\n0.748620 0.669711 0.525032 P\n0.740247 0.131693 0.265138 C\n0.740326 0.131376 0.765087 C\n0.240445 0.868399 0.234950 C\n0.240612 0.868618 0.734985 C\n0.714482 0.026432 0.177807 O\n0.714557 0.026195 0.677796 O\n0.214718 0.973476 0.322379 O\n0.215054 0.973762 0.822371 O\n0.758298 0.085671 0.389379 O\n0.758418 0.085344 0.889373 O\n0.258501 0.914490 0.110730 O\n0.258395 0.914764 0.610707 O\n0.067451 0.234165 0.037704 O\n0.067405 0.234338 0.537770 O\n0.567545 0.765904 0.462283 O\n0.567724 0.765717 0.962255 O\n0.437993 0.229227 0.010494 O\n0.437985 0.229442 0.510841 O\n0.938033 0.770841 0.489803 O\n0.938324 0.770624 0.989383 O\n0.750686 0.280462 0.230826 O\n0.750770 0.280196 0.730861 O\n0.250932 0.719496 0.269173 O\n0.251172 0.719800 0.769158 O\n0.217269 0.361655 0.324550 O\n0.217059 0.361970 0.824559 O\n0.717202 0.638136 0.175406 O\n0.716608 0.637788 0.675372 O\n0.270663 0.490604 0.043655 O\n0.270533 0.490902 0.543470 O\n0.770792 0.509462 0.456163 O\n0.770890 0.509232 0.956438 O\n",
"nsites": 52,
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"elements": [
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"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.7170050547479834,
"density_atomic": 0.0918238832211561,
"volume": 566.3014694636577,
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"formula_full": "Li12 Fe4 P4 C4 O28",
"formula_reduced": "Li3FePCO7",
"formula_anonymous": "ABCD3E7",
"energy": -375.42285345,
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"energy_above_hull": null,
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"total_magnetization": 1.31e-05,
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"updated_at": "2021-11-28T01:36:23.335000Z",
"spacegroup": 4
},
{
"id": "mp-862912",
"created_at": "2022-09-04T14:43:37.143901Z",
"structure_string": "Pm1 Hg1 Au2\n1.0\n0.000000 3.564616 3.564616\n3.564616 0.000000 3.564616\n3.564616 3.564616 0.000000\nPm Hg Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Hg\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
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"elements": [
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"Hg",
"Au"
],
"chemical_system": "Au-Hg-Pm",
"density": 13.556032833945045,
"density_atomic": 0.04415620483339659,
"volume": 90.58749534957059,
"volume_molar": 13.638266202273988,
"formula_full": "Pm1 Hg1 Au2",
"formula_reduced": "PmHgAu2",
"formula_anonymous": "ABC2",
"energy": -13.9613655,
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"energy_above_hull": null,
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"energy_uncorrected": -13.9613655,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:16.887000Z",
"spacegroup": 225
},
{
"id": "mp-1226453",
"created_at": "2022-09-04T14:43:37.213798Z",
"structure_string": "Co4 P2 S6\n1.0\n5.463657 0.000000 0.000000\n0.000000 5.431248 0.000000\n0.000000 0.032650 5.484241\nCo P S\n4 2 6\ndirect\n0.500962 0.496427 0.751509 Co\n0.000962 0.503573 0.248491 Co\n0.497320 0.999110 0.245470 Co\n0.997320 0.000890 0.754530 Co\n0.115331 0.887626 0.133013 P\n0.615331 0.112374 0.866987 P\n0.886467 0.616976 0.637807 S\n0.386467 0.383024 0.362193 S\n0.886597 0.111532 0.362645 S\n0.386597 0.888468 0.637355 S\n0.113323 0.382712 0.863562 S\n0.613323 0.617288 0.136438 S\n",
"nsites": 12,
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"elements": [
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"P",
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],
"chemical_system": "Co-P-S",
"density": 5.000436219888568,
"density_atomic": 0.07373635303063242,
"volume": 162.74197877693814,
"volume_molar": 8.167125864630451,
"formula_full": "Co4 P2 S6",
"formula_reduced": "Co2PS3",
"formula_anonymous": "AB2C3",
"energy": -72.3538692,
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"updated_at": "2021-11-28T01:36:19.377000Z",
"spacegroup": 4
},
{
"id": "mp-1114234",
"created_at": "2022-09-04T14:43:37.231472Z",
"structure_string": "Na2 Li1 Rh1 F6\n1.0\n0.000000 3.983809 3.983809\n3.983809 0.000000 3.983809\n3.983809 3.983809 0.000000\nNa Li Rh F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Rh\n0.250681 0.250681 0.749319 F\n0.250681 0.749319 0.749319 F\n0.749319 0.749319 0.250681 F\n0.250681 0.749319 0.250681 F\n0.749319 0.250681 0.749319 F\n0.749319 0.250681 0.250681 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Li",
"Rh",
"F"
],
"chemical_system": "F-Li-Na-Rh",
"density": 3.5431701866765595,
"density_atomic": 0.07908142366599087,
"volume": 126.45194707465187,
"volume_molar": 7.615114246596239,
"formula_full": "Na2 Li1 Rh1 F6",
"formula_reduced": "Na2LiRhF6",
"formula_anonymous": "ABC2D6",
"energy": -48.95647978,
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"spacegroup": 225
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{
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"created_at": "2022-09-04T14:43:37.235350Z",
"structure_string": "B1 N1\n1.0\n0.000000 1.813001 1.813001\n1.813001 0.000000 1.813001\n1.813001 1.813001 0.000000\nB N\n1 1\ndirect\n0.000000 0.000000 0.000000 B\n0.250000 0.250000 0.250000 N\n",
"nsites": 2,
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],
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"density": 3.4576935621325986,
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"volume": 11.91856931582488,
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"formula_full": "B1 N1",
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"updated_at": "2021-11-28T01:36:27.294000Z",
"spacegroup": 216
},
{
"id": "mp-849679",
"created_at": "2022-09-04T14:43:37.368095Z",
"structure_string": "Li14 Mn8 P16 O56\n1.0\n9.892145 0.000000 0.000000\n0.048986 9.912262 0.000000\n0.032117 2.529264 11.061770\nLi Mn P O\n14 8 16 56\ndirect\n0.719924 0.110620 0.554009 Li\n0.424354 0.167963 0.456663 Li\n0.111258 0.087840 0.972194 Li\n0.908555 0.343202 0.041338 Li\n0.606319 0.413392 0.027916 Li\n0.919695 0.336881 0.542861 Li\n0.221312 0.388662 0.448506 Li\n0.069048 0.663300 0.459894 Li\n0.391198 0.584275 0.969595 Li\n0.588525 0.850295 0.042865 Li\n0.092329 0.654204 0.956066 Li\n0.893825 0.915073 0.028287 Li\n0.583563 0.823290 0.548038 Li\n0.279397 0.888257 0.446593 Li\n0.919458 0.199914 0.326718 Mn\n0.217140 0.255775 0.173544 Mn\n0.711930 0.244708 0.824730 Mn\n0.419120 0.294710 0.682752 Mn\n0.581190 0.700619 0.330227 Mn\n0.285683 0.758510 0.174230 Mn\n0.783625 0.741685 0.821376 Mn\n0.077412 0.796698 0.673866 Mn\n0.454168 0.024869 0.242626 P\n0.706199 0.119484 0.108089 P\n0.931827 0.059574 0.756940 P\n0.150030 0.123200 0.573888 P\n0.647564 0.377385 0.425221 P\n0.432990 0.441140 0.243952 P\n0.046916 0.525270 0.239471 P\n0.205681 0.381294 0.891248 P\n0.795265 0.618843 0.108016 P\n0.952023 0.474270 0.757298 P\n0.568807 0.560011 0.756378 P\n0.351017 0.621430 0.574084 P\n0.849525 0.876297 0.427091 P\n0.067341 0.940552 0.244373 P\n0.293733 0.882069 0.891274 P\n0.546687 0.974565 0.758183 P\n0.419657 0.020677 0.373943 O\n0.837030 0.025174 0.445644 O\n0.085879 0.086416 0.269904 O\n0.355688 0.109376 0.151927 O\n0.600251 0.097472 0.221364 O\n0.831419 0.179471 0.156692 O\n0.645341 0.228445 0.001977 O\n0.269412 0.017615 0.923411 O\n0.079477 0.113000 0.704471 O\n0.935515 0.064304 0.889340 O\n0.539831 0.124929 0.779240 O\n0.289876 0.188076 0.581700 O\n0.826148 0.164320 0.688419 O\n0.063493 0.224565 0.481839 O\n0.563509 0.275367 0.518089 O\n0.326480 0.337382 0.311807 O\n0.789513 0.315230 0.418069 O\n0.036179 0.376163 0.214552 O\n0.579568 0.382027 0.293748 O\n0.434234 0.439125 0.110961 O\n0.776993 0.479921 0.075912 O\n0.134243 0.277562 0.997928 O\n0.328850 0.322426 0.841671 O\n0.100379 0.405687 0.778475 O\n0.588576 0.415562 0.728654 O\n0.859478 0.386218 0.854787 O\n0.085938 0.523087 0.369112 O\n0.342759 0.473305 0.555699 O\n0.651562 0.526228 0.440222 O\n0.920290 0.475267 0.628210 O\n0.137216 0.615813 0.143189 O\n0.416302 0.586684 0.271692 O\n0.898027 0.594697 0.223287 O\n0.670379 0.683189 0.153530 O\n0.864604 0.723097 0.000963 O\n0.222628 0.518894 0.926436 O\n0.562834 0.559800 0.890246 O\n0.419969 0.613713 0.704238 O\n0.962536 0.623316 0.785145 O\n0.210025 0.685457 0.580829 O\n0.670172 0.669769 0.692286 O\n0.436111 0.723645 0.481279 O\n0.941311 0.783144 0.517760 O\n0.173704 0.836446 0.312626 O\n0.707727 0.819423 0.412960 O\n0.469690 0.874787 0.218036 O\n0.064729 0.936049 0.111755 O\n0.919773 0.886591 0.295206 O\n0.724316 0.980721 0.075580 O\n0.366194 0.776297 0.996386 O\n0.172643 0.812939 0.844060 O\n0.398922 0.907190 0.775914 O\n0.639505 0.885841 0.854675 O\n0.912521 0.914068 0.731651 O\n0.161640 0.975756 0.554583 O\n0.585081 0.973828 0.628392 O\n",
"nsites": 94,
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"volume": 1084.6456295341873,
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"formula_full": "Li14 Mn8 P16 O56",
"formula_reduced": "Li7Mn4(P2O7)4",
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"energy": -710.98537186,
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"spacegroup": 1
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{
"id": "mp-625094",
"created_at": "2022-09-04T14:43:37.404863Z",
"structure_string": "Cd2 H4 O4\n1.0\n3.505580 0.000000 0.000000\n-0.061882 5.765816 0.000000\n-1.722953 -2.761579 5.190975\nCd H O\n2 4 4\ndirect\n0.170744 0.154849 0.314251 Cd\n0.863747 0.842466 0.701477 Cd\n0.542314 0.725270 0.027376 H\n0.349142 0.307549 0.994832 H\n0.878685 0.373035 0.718452 H\n0.163891 0.663221 0.291378 H\n0.537491 0.886648 0.012135 O\n0.069602 0.305113 0.994789 O\n0.796109 0.397442 0.561656 O\n0.239085 0.836286 0.447898 O\n",
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{
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{
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