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{
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"results": [
{
"id": "mp-32537",
"created_at": "2022-09-04T14:40:35.969189Z",
"structure_string": "Ag4 W4 O14\n1.0\n-6.210845 0.000000 0.000000\n1.635661 7.049526 0.000000\n-0.349040 -2.249094 -7.469898\nAg W O\n4 4 14\ndirect\n0.763654 0.705564 0.059700 Ag\n0.299490 0.730343 0.262678 Ag\n0.700510 0.269657 0.737322 Ag\n0.236346 0.294436 0.940300 Ag\n0.725143 0.273418 0.224429 W\n0.274857 0.726582 0.775571 W\n0.725758 0.701829 0.558643 W\n0.274242 0.298171 0.441357 W\n0.789896 0.601078 0.314943 O\n0.394226 0.642134 0.502663 O\n0.824184 0.296569 0.007490 O\n0.417457 0.297942 0.201807 O\n0.605774 0.357866 0.497337 O\n0.210104 0.398922 0.685057 O\n0.013943 0.324297 0.340871 O\n0.663509 0.012353 0.193001 O\n0.175816 0.703431 0.992510 O\n0.986057 0.675703 0.659129 O\n0.219849 0.042660 0.416839 O\n0.336491 0.987647 0.806999 O\n0.582543 0.702058 0.798193 O\n0.780151 0.957340 0.583161 O\n",
"nsites": 22,
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"elements": [
"Ag",
"W",
"O"
],
"chemical_system": "Ag-O-W",
"density": 7.061486275168498,
"density_atomic": 0.06726627857898591,
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"volume_molar": 8.952689054930604,
"formula_full": "Ag4 W4 O14",
"formula_reduced": "Ag2W2O7",
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"energy": -168.70253321,
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"is_magnetic": false,
"total_magnetization": 7.6e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.206000Z",
"spacegroup": 2
},
{
"id": "mp-1227679",
"created_at": "2022-09-04T14:40:35.999875Z",
"structure_string": "Ca3 Tb1 Mn4 O12\n1.0\n7.592938 0.000000 0.000000\n0.000000 5.352083 0.000000\n0.000000 0.010544 5.453409\nCa Tb Mn O\n3 1 4 12\ndirect\n0.000000 0.008239 0.952721 Ca\n0.500000 0.508083 0.543911 Ca\n0.500000 0.991136 0.044815 Ca\n0.000000 0.488608 0.443408 Tb\n0.251273 0.998526 0.500620 Mn\n0.748608 0.501277 0.996733 Mn\n0.748727 0.998526 0.500620 Mn\n0.251392 0.501277 0.996733 Mn\n0.201970 0.212559 0.213881 O\n0.795165 0.298246 0.703226 O\n0.710664 0.798338 0.796353 O\n0.283442 0.699199 0.298680 O\n0.289336 0.798338 0.796353 O\n0.716558 0.699199 0.298680 O\n0.798030 0.212559 0.213881 O\n0.204835 0.298246 0.703226 O\n0.000000 0.577914 0.022852 O\n0.000000 0.912701 0.518811 O\n0.500000 0.420362 0.978489 O\n0.500000 0.076665 0.476008 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Tb",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Tb",
"density": 5.17685794447841,
"density_atomic": 0.09024626389864115,
"volume": 221.61582248393933,
"volume_molar": 6.673008388207277,
"formula_full": "Ca3 Tb1 Mn4 O12",
"formula_reduced": "Ca3TbMn4O12",
"formula_anonymous": "AB3C4D12",
"energy": -159.7034921,
"energy_per_atom": -7.985174605,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -144.7874921,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 13.0006464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.046000Z",
"spacegroup": 6
},
{
"id": "mp-1212682",
"created_at": "2022-09-04T14:40:36.004366Z",
"structure_string": "Fe12 Si4 Ni4\n1.0\n6.109967 0.000000 0.000000\n0.000000 6.109967 0.000000\n0.000000 0.000000 6.109967\nFe Si Ni\n12 4 4\ndirect\n0.122290 0.206483 0.453671 Fe\n0.377710 0.793517 0.953671 Fe\n0.877710 0.706483 0.046329 Fe\n0.453671 0.122290 0.206483 Fe\n0.622290 0.293517 0.546329 Fe\n0.953671 0.377710 0.793517 Fe\n0.046329 0.877710 0.706483 Fe\n0.546329 0.622290 0.293517 Fe\n0.206483 0.453671 0.122290 Fe\n0.706483 0.046329 0.877710 Fe\n0.293517 0.546329 0.622290 Fe\n0.793517 0.953671 0.377710 Fe\n0.064847 0.064847 0.064847 Si\n0.435153 0.935153 0.564847 Si\n0.935153 0.564847 0.435153 Si\n0.564847 0.435153 0.935153 Si\n0.684967 0.684967 0.684967 Ni\n0.815033 0.315033 0.184967 Ni\n0.315033 0.184967 0.815033 Ni\n0.184967 0.815033 0.315033 Ni\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Fe",
"Si",
"Ni"
],
"chemical_system": "Fe-Ni-Si",
"density": 7.405639939552351,
"density_atomic": 0.08768259648661399,
"volume": 228.09543514206138,
"volume_molar": 6.86811408569472,
"formula_full": "Fe12 Si4 Ni4",
"formula_reduced": "Fe3SiNi",
"formula_anonymous": "ABC3",
"energy": -151.6137548,
"energy_per_atom": -7.58068774,
"energy_above_hull": null,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:03.847000Z",
"spacegroup": 198
},
{
"id": "mp-685874",
"created_at": "2022-09-04T14:40:35.975128Z",
"structure_string": "V8 Mo16 S32\n1.0\n6.799006 0.000000 0.000000\n2.932480 9.188489 0.000000\n2.869549 0.064818 15.424082\nV Mo S\n8 16 32\ndirect\n0.750171 0.957896 0.413132 V\n0.467173 0.035341 0.083205 V\n0.170396 0.820236 0.302432 V\n0.222531 0.505456 0.913557 V\n0.860814 0.044669 0.094057 V\n0.836149 0.087834 0.633770 V\n0.679342 0.779368 0.822557 V\n0.371766 0.026308 0.604578 V\n0.501860 0.681146 0.056943 Mo\n0.752793 0.544234 0.370509 Mo\n0.170812 0.373724 0.190946 Mo\n0.952974 0.639867 0.558460 Mo\n0.057467 0.761738 0.151274 Mo\n0.428279 0.168363 0.309248 Mo\n0.367307 0.942621 0.927350 Mo\n0.282179 0.965756 0.421984 Mo\n0.691695 0.391566 0.683895 Mo\n0.719727 0.456274 0.176950 Mo\n0.498983 0.709558 0.531850 Mo\n0.023509 0.152181 0.302690 Mo\n0.940080 0.173832 0.790270 Mo\n0.754757 0.946504 0.935393 Mo\n0.207963 0.475697 0.668088 Mo\n0.532903 0.175080 0.784669 Mo\n0.223067 0.919767 0.073334 S\n0.353392 0.982392 0.238564 S\n0.994131 0.225188 0.149841 S\n0.795035 0.478921 0.024912 S\n0.889968 0.598090 0.225452 S\n0.709605 0.876479 0.563296 S\n0.755249 0.828710 0.073018 S\n0.439536 0.141879 0.461694 S\n0.119490 0.357363 0.342495 S\n0.954865 0.706590 0.400464 S\n0.834895 0.963036 0.759941 S\n0.858655 0.960736 0.259313 S\n0.494289 0.241414 0.640913 S\n0.533280 0.227098 0.152991 S\n0.304091 0.509378 0.518571 S\n0.239685 0.537861 0.060367 S\n0.406064 0.625440 0.687556 S\n0.383165 0.639825 0.209476 S\n0.166864 0.893632 0.569687 S\n0.976113 0.103594 0.943616 S\n0.919863 0.109078 0.456588 S\n0.628885 0.369571 0.836285 S\n0.655317 0.335500 0.318331 S\n0.425093 0.686580 0.908342 S\n0.434024 0.718831 0.383917 S\n0.337977 0.991794 0.769610 S\n0.041536 0.233433 0.643428 S\n0.776239 0.483625 0.523658 S\n0.847077 0.593966 0.709897 S\n0.437495 0.169803 0.957832 S\n0.163966 0.347044 0.811289 S\n0.969459 0.708136 0.883515 S\n",
"nsites": 56,
"nelements": 3,
"elements": [
"V",
"Mo",
"S"
],
"chemical_system": "Mo-S-V",
"density": 5.115870450647009,
"density_atomic": 0.058116463316164706,
"volume": 963.5823793225211,
"volume_molar": 10.362194146671312,
"formula_full": "V8 Mo16 S32",
"formula_reduced": "V(MoS2)2",
"formula_anonymous": "AB2C4",
"energy": -424.24060349,
"energy_per_atom": -7.575725062321429,
"energy_above_hull": null,
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"energy_uncorrected": -408.14460349,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 8.1176228,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.952000Z",
"spacegroup": 1
},
{
"id": "mp-1076141",
"created_at": "2022-09-04T14:40:35.975738Z",
"structure_string": "Sr20 Ca12 Mn16 Fe16 O80\n1.0\n-0.000670 -0.015637 11.107530\n11.215533 0.006203 -0.000785\n-5.599104 15.794585 -5.575083\nSr Ca Mn Fe O\n20 12 16 16 80\ndirect\n0.307916 0.058075 0.608421 Sr\n0.306917 0.558541 0.608763 Sr\n0.807687 0.058883 0.609111 Sr\n0.809176 0.558562 0.610328 Sr\n0.196230 0.439195 0.387210 Sr\n0.199001 0.442051 0.893297 Sr\n0.696918 0.440041 0.387763 Sr\n0.696823 0.940081 0.387690 Sr\n0.700004 0.940894 0.893116 Sr\n0.059106 0.300659 0.609722 Sr\n0.058771 0.801424 0.609836 Sr\n0.558109 0.301524 0.610268 Sr\n0.557962 0.800980 0.609436 Sr\n0.446876 0.198137 0.387845 Sr\n0.450715 0.202661 0.893739 Sr\n0.446517 0.697985 0.387235 Sr\n0.449229 0.701128 0.893033 Sr\n0.946824 0.197638 0.387520 Sr\n0.949604 0.201768 0.893224 Sr\n0.947022 0.698477 0.387319 Sr\n0.304451 0.062599 0.104648 Ca\n0.303597 0.563613 0.105150 Ca\n0.804410 0.062807 0.104578 Ca\n0.804717 0.563145 0.104901 Ca\n0.200835 0.938666 0.393162 Ca\n0.202536 0.939845 0.898097 Ca\n0.703555 0.440893 0.897914 Ca\n0.054796 0.292161 0.106004 Ca\n0.056101 0.792770 0.106246 Ca\n0.554073 0.291860 0.105402 Ca\n0.555571 0.792081 0.104932 Ca\n0.953707 0.708238 0.898110 Ca\n0.106463 0.091336 0.245990 Mn\n0.113424 0.095731 0.753357 Mn\n0.107583 0.597681 0.244671 Mn\n0.111090 0.602959 0.754183 Mn\n0.605919 0.092210 0.245036 Mn\n0.613181 0.101453 0.752183 Mn\n0.607368 0.593571 0.244658 Mn\n0.615934 0.596476 0.753635 Mn\n0.356683 0.401533 0.244571 Mn\n0.365222 0.404254 0.752003 Mn\n0.353170 0.901872 0.246294 Mn\n0.360341 0.904418 0.753669 Mn\n0.857682 0.402178 0.245027 Mn\n0.860909 0.408878 0.755495 Mn\n0.858865 0.900451 0.244619 Mn\n0.865563 0.900281 0.752554 Mn\n0.007582 0.000828 0.003784 Fe\n0.002590 0.998906 0.497339 Fe\n0.005893 0.502262 0.003106 Fe\n0.002014 0.499689 0.498758 Fe\n0.506413 0.001503 0.004242 Fe\n0.501930 0.999309 0.497654 Fe\n0.507546 0.501964 0.004373 Fe\n0.502900 0.499484 0.498881 Fe\n0.256492 0.251643 0.004202 Fe\n0.251816 0.247966 0.497403 Fe\n0.255997 0.753039 0.004074 Fe\n0.251647 0.748966 0.497511 Fe\n0.757488 0.253577 0.005135 Fe\n0.752834 0.249966 0.499397 Fe\n0.757384 0.750629 0.002539 Fe\n0.752706 0.748958 0.498648 Fe\n0.125201 0.119375 0.491667 O\n0.127789 0.119648 0.993430 O\n0.124301 0.623162 0.493918 O\n0.122754 0.625902 0.992702 O\n0.624789 0.123598 0.495228 O\n0.627538 0.124749 0.997172 O\n0.624616 0.623363 0.494853 O\n0.629099 0.620320 0.993708 O\n0.135838 0.380805 0.015189 O\n0.128714 0.375654 0.503443 O\n0.135276 0.879969 0.012138 O\n0.129437 0.876242 0.500888 O\n0.636544 0.381243 0.014029 O\n0.628787 0.375726 0.502498 O\n0.636141 0.879608 0.014660 O\n0.628903 0.875963 0.503109 O\n0.370782 0.117283 0.490565 O\n0.373497 0.117786 0.993433 O\n0.374536 0.622231 0.494797 O\n0.377372 0.623196 0.997435 O\n0.875707 0.122179 0.495596 O\n0.877655 0.121675 0.996066 O\n0.874693 0.622097 0.494425 O\n0.874709 0.619602 0.990401 O\n0.386512 0.383074 0.014398 O\n0.379086 0.376605 0.502955 O\n0.385163 0.884236 0.014388 O\n0.377425 0.877405 0.501701 O\n0.883899 0.385200 0.013517 O\n0.878759 0.376796 0.502740 O\n0.887445 0.881244 0.013209 O\n0.879207 0.877199 0.502541 O\n0.085805 0.093207 0.136253 O\n0.079173 0.079134 0.637728 O\n0.081207 0.598051 0.133955 O\n0.071255 0.582379 0.636961 O\n0.581337 0.096430 0.135392 O\n0.573753 0.082145 0.635979 O\n0.584127 0.597919 0.135104 O\n0.578418 0.579552 0.637366 O\n0.435241 0.420984 0.361438 O\n0.445025 0.416657 0.867368 O\n0.437541 0.920351 0.361983 O\n0.444675 0.915408 0.867697 O\n0.935238 0.420865 0.361568 O\n0.943662 0.412501 0.867901 O\n0.937762 0.920909 0.360889 O\n0.945383 0.908024 0.866801 O\n0.332005 0.287204 0.135031 O\n0.324888 0.302749 0.635920 O\n0.325744 0.790316 0.136072 O\n0.321591 0.806341 0.637392 O\n0.834754 0.288665 0.135467 O\n0.824898 0.310050 0.638837 O\n0.834618 0.787584 0.134658 O\n0.825621 0.804125 0.636347 O\n0.184163 0.194354 0.361049 O\n0.191451 0.204360 0.866720 O\n0.185884 0.698458 0.361431 O\n0.194101 0.710389 0.867983 O\n0.684737 0.189434 0.361027 O\n0.691127 0.208372 0.866962 O\n0.685255 0.690940 0.361339 O\n0.695317 0.704607 0.867003 O\n0.429465 0.060865 0.239665 O\n0.442036 0.062984 0.752363 O\n0.429658 0.563251 0.238972 O\n0.442330 0.566486 0.751697 O\n0.929686 0.063439 0.238921 O\n0.942154 0.063851 0.752120 O\n0.930340 0.563250 0.239648 O\n0.938825 0.575266 0.760805 O\n0.179818 0.429177 0.239755 O\n0.192519 0.442525 0.753042 O\n0.179034 0.924043 0.247914 O\n0.190436 0.933034 0.760263 O\n0.679579 0.426087 0.239188 O\n0.688136 0.431425 0.759870 O\n0.682277 0.926449 0.239391 O\n0.695397 0.940916 0.752951 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
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"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.46217146981075,
"density_atomic": 0.07320614696203384,
"volume": 1967.0479321180671,
"volume_molar": 8.226277450612448,
"formula_full": "Sr20 Ca12 Mn16 Fe16 O80",
"formula_reduced": "Sr5Ca3Mn4(FeO5)4",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1086.53946383,
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"updated_at": "2021-11-28T01:35:06.314000Z",
"spacegroup": 1
},
{
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"formula_full": "Li12 P12 O36",
"formula_reduced": "LiPO3",
"formula_anonymous": "ABC3",
"energy": -428.59869552,
"energy_per_atom": -7.143311592,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -403.86669552,
"band_gap": 5.6512,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.691000Z",
"spacegroup": 14
}
]
}