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{
"id": "mp-1080729",
"created_at": "2022-09-04T14:48:25.885775Z",
"structure_string": "Ce2 P2 Ru4 C2\n1.0\n1.935759 -5.536865 0.000000\n1.935759 5.536865 0.000000\n0.000000 0.000000 7.108567\nCe P Ru C\n2 2 4 2\ndirect\n0.952529 0.047471 0.250000 Ce\n0.047471 0.952529 0.750000 Ce\n0.228697 0.771303 0.250000 P\n0.771303 0.228697 0.750000 P\n0.333089 0.666910 0.945244 Ru\n0.666910 0.333090 0.054756 Ru\n0.333089 0.666910 0.554756 Ru\n0.666910 0.333090 0.445244 Ru\n0.500000 0.500000 0.500000 C\n0.500000 0.500000 0.000000 C\n",
"nsites": 10,
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"elements": [
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"P",
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"C"
],
"chemical_system": "C-Ce-P-Ru",
"density": 8.396218067308336,
"density_atomic": 0.06562551452663808,
"volume": 152.37975766179932,
"volume_molar": 9.17652349614044,
"formula_full": "Ce2 P2 Ru4 C2",
"formula_reduced": "CePRu2C",
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"energy": -84.71213336,
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"spacegroup": 63
},
{
"id": "mp-997534",
"created_at": "2022-09-04T14:48:25.896797Z",
"structure_string": "Li6 V6 P12 H12 O48\n1.0\n4.027778 6.981053 0.000000\n-4.027778 6.981053 0.000000\n0.000000 4.612680 17.954726\nLi V P H O\n6 6 12 12 48\ndirect\n0.744558 0.255442 0.750000 Li\n0.804493 0.302016 0.584182 Li\n0.302016 0.804493 0.084182 Li\n0.697984 0.195507 0.915818 Li\n0.195507 0.697984 0.415818 Li\n0.255442 0.744558 0.250000 Li\n0.000000 0.500000 0.000000 V\n0.913116 0.410609 0.260334 V\n0.589391 0.086884 0.239666 V\n0.500000 0.000000 0.500000 V\n0.410609 0.913116 0.760334 V\n0.086884 0.589391 0.739666 V\n0.078980 0.241099 0.860474 P\n0.184917 0.252747 0.638141 P\n0.252747 0.184917 0.138141 P\n0.241099 0.078980 0.360474 P\n0.684691 0.418041 0.138479 P\n0.581959 0.315309 0.361521 P\n0.418041 0.684691 0.638479 P\n0.315309 0.581959 0.861521 P\n0.758901 0.921020 0.639526 P\n0.747253 0.815083 0.861859 P\n0.815083 0.747253 0.361859 P\n0.921020 0.758901 0.139526 P\n0.432289 0.400911 0.640012 H\n0.905484 0.520602 0.638445 H\n0.400911 0.432289 0.140012 H\n0.067687 0.973981 0.859059 H\n0.026019 0.932313 0.640941 H\n0.479398 0.094516 0.861555 H\n0.520602 0.905484 0.138445 H\n0.932313 0.026019 0.140941 H\n0.973981 0.067687 0.359059 H\n0.599089 0.567711 0.859988 H\n0.094516 0.479398 0.361555 H\n0.567711 0.599089 0.359988 H\n0.303563 0.472099 0.803642 O\n0.546963 0.464847 0.869495 O\n0.535153 0.453037 0.630505 O\n0.975803 0.414294 0.802508 O\n0.953789 0.381516 0.629572 O\n0.618484 0.046211 0.870428 O\n0.055454 0.291848 0.936928 O\n0.113555 0.290771 0.333664 O\n0.241008 0.382975 0.666274 O\n0.967777 0.113231 0.867725 O\n0.886769 0.032223 0.632275 O\n0.205566 0.285481 0.061304 O\n0.285481 0.205566 0.561304 O\n0.197721 0.079175 0.695494 O\n0.920825 0.802279 0.804506 O\n0.382975 0.241008 0.166274 O\n0.290771 0.113555 0.833664 O\n0.472099 0.303563 0.303642 O\n0.291848 0.055454 0.436928 O\n0.789310 0.438933 0.061884 O\n0.561067 0.210690 0.438116 O\n0.414294 0.975803 0.302508 O\n0.259465 0.790333 0.832923 O\n0.209667 0.740535 0.667077 O\n0.790333 0.259465 0.332923 O\n0.740535 0.209667 0.167077 O\n0.585706 0.024197 0.697492 O\n0.438933 0.789310 0.561884 O\n0.210690 0.561067 0.938116 O\n0.708152 0.944546 0.563072 O\n0.527901 0.696437 0.696358 O\n0.709229 0.886445 0.166336 O\n0.617025 0.758992 0.833726 O\n0.802279 0.920825 0.304506 O\n0.079175 0.197721 0.195494 O\n0.714519 0.794434 0.438696 O\n0.794434 0.714519 0.938696 O\n0.113231 0.967777 0.367725 O\n0.032223 0.886769 0.132275 O\n0.758992 0.617025 0.333726 O\n0.886445 0.709229 0.666336 O\n0.944546 0.708152 0.063072 O\n0.046211 0.618484 0.370428 O\n0.381516 0.953789 0.129572 O\n0.024197 0.585706 0.197492 O\n0.453037 0.535153 0.130505 O\n0.464847 0.546963 0.369495 O\n0.696437 0.527901 0.196358 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
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"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.4652955963999514,
"density_atomic": 0.08319247557568805,
"volume": 1009.7067002601367,
"volume_molar": 7.238804613430563,
"formula_full": "Li6 V6 P12 H12 O48",
"formula_reduced": "LiVP2(HO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -607.47844537,
"energy_per_atom": -7.231886254404762,
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"energy_uncorrected": -564.30244537,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:27.913000Z",
"spacegroup": 15
},
{
"id": "mp-2884",
"created_at": "2022-09-04T14:48:25.902335Z",
"structure_string": "Cs4 Mn6 S8\n1.0\n-3.063558 5.838859 7.111014\n3.063558 -5.838859 7.111014\n3.063558 5.838859 -7.111014\nCs Mn S\n4 6 8\ndirect\n0.120201 0.237171 0.357372 Cs\n0.379799 0.737171 0.116969 Cs\n0.620201 0.262829 0.883031 Cs\n0.879799 0.762829 0.642628 Cs\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.475129 0.250000 0.225129 Mn\n0.024871 0.250000 0.774871 Mn\n0.975129 0.750000 0.225129 Mn\n0.524871 0.750000 0.774871 Mn\n0.478936 0.627405 0.418743 S\n0.021064 0.439806 0.148469 S\n0.291338 0.872595 0.851531 S\n0.208662 0.060194 0.581257 S\n0.708662 0.127405 0.148469 S\n0.791338 0.939806 0.418743 S\n0.978936 0.560194 0.851531 S\n0.521064 0.372595 0.581257 S\n",
"nsites": 18,
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"elements": [
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"Mn",
"S"
],
"chemical_system": "Cs-Mn-S",
"density": 3.64800947162597,
"density_atomic": 0.03537747928990203,
"volume": 508.79826266021814,
"volume_molar": 17.02252642324048,
"formula_full": "Cs4 Mn6 S8",
"formula_reduced": "Cs2Mn3S4",
"formula_anonymous": "A2B3C4",
"energy": -110.01348277,
"energy_per_atom": -6.111860153888888,
"energy_above_hull": null,
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"total_magnetization": 30.0012861,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:14.094000Z",
"spacegroup": 72
},
{
"id": "mp-1210661",
"created_at": "2022-09-04T14:48:25.903449Z",
"structure_string": "Lu4 Zn4 Sn4\n1.0\n2.253612 -3.903371 0.000000\n2.253612 3.903371 0.000000\n0.000000 0.000000 15.151970\nLu Zn Sn\n4 4 4\ndirect\n0.000000 0.000000 0.250000 Lu\n0.000000 0.000000 0.750000 Lu\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.333333 0.666667 0.157312 Zn\n0.666667 0.333333 0.842688 Zn\n0.666667 0.333333 0.657312 Zn\n0.333333 0.666667 0.342688 Zn\n0.333333 0.666667 0.611166 Sn\n0.666667 0.333333 0.388834 Sn\n0.666667 0.333333 0.111166 Sn\n0.333333 0.666667 0.888834 Sn\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Lu",
"Zn",
"Sn"
],
"chemical_system": "Lu-Sn-Zn",
"density": 8.947248238210474,
"density_atomic": 0.045015613243445135,
"volume": 266.5741758332562,
"volume_molar": 13.377893415407161,
"formula_full": "Lu4 Zn4 Sn4",
"formula_reduced": "LuZnSn",
"formula_anonymous": "ABC",
"energy": -44.99577567,
"energy_per_atom": -3.7496479725,
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"updated_at": "2021-11-28T01:39:43.879000Z",
"spacegroup": 194
},
{
"id": "mp-1639812",
"created_at": "2022-09-04T14:48:25.922880Z",
"structure_string": "Li12 V10 Sb2 O24\n1.0\n-2.750232 -4.668609 -0.482567\n-7.817304 4.604738 0.000863\n4.818038 -0.760519 -10.266054\nLi V Sb O\n12 10 2 24\ndirect\n0.115569 0.357240 0.712443 Li\n0.615380 0.857508 0.712738 Li\n0.384667 0.144679 0.287544 Li\n0.884766 0.644644 0.287204 Li\n0.889130 0.310860 0.285894 Li\n0.389473 0.809841 0.286169 Li\n0.611080 0.525113 0.714111 Li\n0.110685 0.023733 0.713806 Li\n0.885885 0.973870 0.284744 Li\n0.386357 0.473894 0.284222 Li\n0.614313 0.189143 0.715212 Li\n0.113782 0.689744 0.715770 Li\n0.750175 0.248082 0.500047 V\n0.499762 0.158954 0.000021 V\n0.999887 0.658984 0.000113 V\n0.499885 0.840707 0.000321 V\n0.999751 0.340450 0.999741 V\n0.250077 0.746811 0.499969 V\n0.750146 0.588626 0.499986 V\n0.250086 0.088768 0.499974 V\n0.750081 0.914147 0.499972 V\n0.250193 0.414042 0.499979 V\n0.499693 0.499857 0.999625 Sb\n0.999919 0.000212 0.000306 Sb\n0.064444 0.186548 0.385734 O\n0.563090 0.686471 0.386427 O\n0.435772 0.300875 0.614252 O\n0.937100 0.800101 0.613529 O\n0.167927 0.448009 0.893351 O\n0.668297 0.947944 0.893858 O\n0.331696 0.054654 0.106695 O\n0.831286 0.554211 0.106184 O\n0.856045 0.213162 0.102249 O\n0.356060 0.712758 0.102248 O\n0.643665 0.610906 0.897794 O\n0.143618 0.110469 0.897778 O\n0.857337 0.887813 0.101693 O\n0.357007 0.387700 0.101123 O\n0.642308 0.286071 0.898321 O\n0.142646 0.786474 0.898927 O\n0.920998 0.470978 0.608746 O\n0.421871 0.970396 0.607738 O\n0.579355 0.362185 0.391257 O\n0.078336 0.862590 0.392197 O\n0.932008 0.146179 0.612112 O\n0.433657 0.645810 0.612038 O\n0.568198 0.034079 0.387919 O\n0.066582 0.533705 0.387921 O\n",
"nsites": 48,
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"elements": [
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"O"
],
"chemical_system": "Li-O-Sb-V",
"density": 3.9536164163781584,
"density_atomic": 0.09365935573668,
"volume": 512.495517638946,
"volume_molar": 6.429833637689158,
"formula_full": "Li12 V10 Sb2 O24",
"formula_reduced": "Li6V5SbO12",
"formula_anonymous": "AB5C6D12",
"energy": -351.98597182,
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"updated_at": "2021-11-28T01:39:12.350000Z",
"spacegroup": 5
},
{
"id": "mp-1247089",
"created_at": "2022-09-04T14:48:25.942075Z",
"structure_string": "Mg2 Mn2 W2 S8\n1.0\n5.951095 -0.002213 3.431785\n1.839552 6.140431 3.677111\n-0.298034 0.090449 7.378917\nMg Mn W S\n2 2 2 8\ndirect\n0.861784 0.886935 0.885784 Mg\n0.104437 0.147151 0.146214 Mg\n0.511636 0.497813 0.978689 Mn\n0.512699 0.976869 0.497156 Mn\n0.450159 0.501355 0.501166 W\n0.047846 0.501243 0.501039 W\n0.770874 0.725865 0.726086 S\n0.261478 0.228831 0.748655 S\n0.261265 0.749033 0.228879 S\n0.694093 0.275159 0.275970 S\n0.745906 0.289554 0.718940 S\n0.275478 0.726348 0.726590 S\n0.255889 0.275335 0.276005 S\n0.746462 0.718504 0.288828 S\n",
"nsites": 14,
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"elements": [
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"Mn",
"W",
"S"
],
"chemical_system": "Mg-Mn-S-W",
"density": 4.733909148052525,
"density_atomic": 0.050993079667822086,
"volume": 274.54705797724847,
"volume_molar": 11.809721631306223,
"formula_full": "Mg2 Mn2 W2 S8",
"formula_reduced": "MgMnWS4",
"formula_anonymous": "ABCD4",
"energy": -94.26736691,
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"updated_at": "2021-11-28T01:39:45.953000Z",
"spacegroup": 44
},
{
"id": "mp-1303020",
"created_at": "2022-09-04T14:48:25.976256Z",
"structure_string": "Li4 Mn6 Te2 O16\n1.0\n-0.002901 -3.419367 4.835799\n6.287001 0.001201 -0.003215\n-0.001964 7.333434 5.185852\nLi Mn Te O\n4 6 2 16\ndirect\n0.000437 0.291796 0.131245 Li\n0.499211 0.792292 0.630897 Li\n0.999469 0.707614 0.869147 Li\n0.500715 0.208292 0.368753 Li\n0.500246 0.000064 0.999977 Mn\n0.750028 0.748909 0.251203 Mn\n0.249868 0.251130 0.748960 Mn\n0.000550 0.500131 0.499690 Mn\n0.250055 0.750854 0.248832 Mn\n0.749840 0.249067 0.751049 Mn\n0.999935 0.000175 0.499922 Te\n0.499968 0.499880 0.000110 Te\n0.000684 0.554237 0.259909 O\n0.499190 0.054261 0.759876 O\n0.999301 0.445902 0.740166 O\n0.500787 0.945756 0.240132 O\n0.228177 0.777174 0.497552 O\n0.729305 0.277915 0.997860 O\n0.770965 0.777707 0.498654 O\n0.272068 0.276578 0.998674 O\n0.998933 0.981439 0.275587 O\n0.499234 0.481192 0.775751 O\n0.000969 0.018760 0.724275 O\n0.500652 0.518462 0.224427 O\n0.229041 0.222465 0.501230 O\n0.727849 0.723100 0.001520 O\n0.771807 0.223039 0.502295 O\n0.270716 0.721810 0.002306 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.312640250321716,
"density_atomic": 0.08372227205757121,
"volume": 334.43908427074143,
"volume_molar": 7.192997289728239,
"formula_full": "Li4 Mn6 Te2 O16",
"formula_reduced": "Li2Mn3TeO8",
"formula_anonymous": "AB2C3D8",
"energy": -203.90878583,
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"spacegroup": 12
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{
"id": "mp-1225567",
"created_at": "2022-09-04T14:48:25.980469Z",
"structure_string": "Dy1 Tl2 In1 S4\n1.0\n-3.969724 3.969724 3.437021\n3.969724 -3.969724 3.437021\n3.969724 3.969724 -3.437021\nDy Tl In S\n1 2 1 4\ndirect\n0.500000 0.500000 0.000000 Dy\n0.500000 0.000000 0.500000 Tl\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 In\n0.592540 0.935689 0.000000 S\n0.935689 0.592540 0.000000 S\n0.064311 0.064311 0.656851 S\n0.407460 0.407460 0.343149 S\n",
"nsites": 8,
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"elements": [
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"In",
"S"
],
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"density": 6.241579627747869,
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"volume": 216.6520500616731,
"volume_molar": 16.30886426767453,
"formula_full": "Dy1 Tl2 In1 S4",
"formula_reduced": "DyTl2InS4",
"formula_anonymous": "ABC2D4",
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{
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