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{
"id": "mp-1103811",
"created_at": "2022-09-04T14:42:00.577912Z",
"structure_string": "K2 V4 Fe2 Ag4 O16\n1.0\n-5.537296 -0.001502 -0.000345\n-0.000926 -0.001204 -14.946627\n-2.769935 -4.795344 -0.000469\nK V Fe Ag O\n2 4 2 4 16\ndirect\n0.000285 0.000034 0.999644 K\n0.999684 0.499965 0.000327 K\n0.666487 0.866498 0.666873 V\n0.333393 0.633524 0.333146 V\n0.666801 0.366462 0.666738 V\n0.333387 0.133492 0.333231 V\n0.000057 0.249962 0.999986 Fe\n0.999946 0.750030 0.999997 Fe\n0.666917 0.135939 0.666348 Ag\n0.666915 0.635947 0.666387 Ag\n0.333076 0.364093 0.333690 Ag\n0.332958 0.864058 0.333618 Ag\n0.667035 0.479327 0.666721 O\n0.666685 0.979388 0.666898 O\n0.333102 0.020587 0.333253 O\n0.333205 0.520649 0.333127 O\n0.922329 0.329834 0.328702 O\n0.922024 0.829855 0.328873 O\n0.328929 0.329923 0.748924 O\n0.328732 0.829994 0.748961 O\n0.748901 0.329741 0.922275 O\n0.748609 0.829736 0.922249 O\n0.077666 0.170145 0.671454 O\n0.077845 0.670192 0.671146 O\n0.671391 0.170020 0.250989 O\n0.671169 0.670056 0.251063 O\n0.251194 0.170240 0.077642 O\n0.251281 0.670307 0.077740 O\n",
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{
"id": "mp-1103812",
"created_at": "2022-09-04T14:40:00.710812Z",
"structure_string": "V4 Ge1 S8\n1.0\n-3.406054 3.472761 4.817183\n3.406054 -3.472761 4.817183\n3.406054 3.472761 -4.817183\nV Ge S\n4 1 8\ndirect\n0.394610 0.603537 0.791073 V\n0.812464 0.603537 0.208927 V\n0.395029 0.200604 0.805575 V\n0.395029 0.589454 0.194425 V\n0.994347 0.994347 0.000000 Ge\n0.628695 0.375064 0.746369 S\n0.628695 0.882325 0.253631 S\n0.134383 0.862835 0.728452 S\n0.134383 0.405931 0.271548 S\n0.107948 0.369037 0.738911 S\n0.630126 0.369037 0.261089 S\n0.588027 0.863096 0.724931 S\n0.138164 0.863096 0.275069 S\n",
"nsites": 13,
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"density": 3.882723329710271,
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"volume": 227.91849108468563,
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"formula_full": "V4 Ge1 S8",
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"formula_anonymous": "AB4C8",
"energy": -88.81723936,
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"updated_at": "2021-11-28T01:34:47.615000Z",
"spacegroup": 44
},
{
"id": "mp-1103814",
"created_at": "2022-09-04T14:40:43.709013Z",
"structure_string": "K5 C3 N6\n1.0\n-4.039349 4.039349 4.039349\n4.039349 -4.039349 4.039349\n4.039349 4.039349 -4.039349\nK C N\n5 3 6\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n0.500000 0.500000 0.000000 C\n0.346369 0.000000 0.346369 N\n0.000000 0.346369 0.346369 N\n0.653631 0.653631 0.000000 N\n0.653631 0.000000 0.653631 N\n0.346369 0.346369 0.000000 N\n0.000000 0.653631 0.653631 N\n",
"nsites": 14,
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"elements": [
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"C",
"N"
],
"chemical_system": "C-K-N",
"density": 1.9876602367512395,
"density_atomic": 0.0531048162877695,
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"formula_full": "K5 C3 N6",
"formula_reduced": "K5(CN2)3",
"formula_anonymous": "A3B5C6",
"energy": -90.59220096,
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"updated_at": "2021-11-28T01:35:11.082000Z",
"spacegroup": 229
},
{
"id": "mp-1103816",
"created_at": "2022-09-04T14:43:57.053921Z",
"structure_string": "Ba2 Ga2 H10\n1.0\n4.611658 0.000000 0.000000\n0.000000 5.024557 0.000000\n0.000000 0.025949 8.598595\nBa Ga H\n2 2 10\ndirect\n0.758243 0.754192 0.339949 Ba\n0.258243 0.245808 0.660051 Ba\n0.170822 0.255985 0.144144 Ga\n0.670822 0.744015 0.855856 Ga\n0.822135 0.255858 0.157770 H\n0.322135 0.744142 0.842230 H\n0.271870 0.008623 0.250124 H\n0.771870 0.991377 0.749876 H\n0.271575 0.522729 0.231791 H\n0.771575 0.477271 0.768209 H\n0.295645 0.239271 0.974026 H\n0.795645 0.760729 0.025974 H\n0.761219 0.253496 0.482858 H\n0.261219 0.746504 0.517142 H\n",
"nsites": 14,
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"elements": [
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"density": 3.535218873542003,
"density_atomic": 0.07026607127486656,
"volume": 199.24267496377948,
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"formula_full": "Ba2 Ga2 H10",
"formula_reduced": "BaGaH5",
"formula_anonymous": "ABC5",
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"updated_at": "2021-11-28T01:36:10.180000Z",
"spacegroup": 4
},
{
"id": "mp-1103818",
"created_at": "2022-09-04T14:42:45.433493Z",
"structure_string": "Nd3 Zn11\n1.0\n4.458429 0.000000 0.000000\n2.229214 4.535696 6.566836\n2.229214 -4.535696 6.566836\nNd Zn\n3 11\ndirect\n0.698612 0.301388 0.301388 Nd\n0.301388 0.698612 0.698612 Nd\n0.000000 0.000000 0.000000 Nd\n0.662027 0.700405 0.975542 Zn\n0.337973 0.299595 0.024458 Zn\n0.662027 0.975542 0.700405 Zn\n0.337973 0.024458 0.299595 Zn\n0.500000 0.698409 0.301591 Zn\n0.500000 0.301591 0.698409 Zn\n0.862019 0.415896 0.860066 Zn\n0.137981 0.584104 0.139934 Zn\n0.862019 0.860066 0.415896 Zn\n0.137981 0.139934 0.584104 Zn\n0.000000 0.500000 0.500000 Zn\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Nd",
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],
"chemical_system": "Nd-Zn",
"density": 7.204012068343749,
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"volume": 265.5901472487495,
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"formula_full": "Nd3 Zn11",
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"formula_anonymous": "A3B11",
"energy": -32.81989241,
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"updated_at": "2021-11-28T01:35:49.960000Z",
"spacegroup": 71
},
{
"id": "mp-1103819",
"created_at": "2022-09-04T14:42:09.298495Z",
"structure_string": "La1 Mn4 Al8\n1.0\n0.000000 0.000000 5.205041\n-4.461270 4.461270 2.602521\n-4.461270 -4.461270 2.602521\nLa Mn Al\n1 4 8\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.341825 0.658175 Al\n0.000000 0.658175 0.341825 Al\n0.658175 0.341825 0.341825 Al\n0.341825 0.658175 0.658175 Al\n0.500000 0.770694 0.229306 Al\n0.500000 0.229306 0.770694 Al\n0.729306 0.770694 0.770694 Al\n0.270694 0.229306 0.229306 Al\n",
"nsites": 13,
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"elements": [
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"Al"
],
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"density": 4.604425945936239,
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"volume": 207.19113347455,
"volume_molar": 9.597955153905293,
"formula_full": "La1 Mn4 Al8",
"formula_reduced": "La(MnAl2)4",
"formula_anonymous": "AB4C8",
"energy": -75.63428066,
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"updated_at": "2021-11-28T01:35:38.623000Z",
"spacegroup": 139
},
{
"id": "mp-1103820",
"created_at": "2022-09-04T14:40:39.946701Z",
"structure_string": "Zr6 S8\n1.0\n0.000000 5.390498 5.390498\n5.390498 0.000000 5.390498\n5.390498 5.390498 0.000000\nZr S\n6 8\ndirect\n0.125000 0.625000 0.625000 Zr\n0.625000 0.125000 0.625000 Zr\n0.625000 0.625000 0.125000 Zr\n0.625000 0.625000 0.625000 Zr\n0.250000 0.250000 0.250000 Zr\n0.000000 0.000000 0.000000 Zr\n0.857585 0.380805 0.380805 S\n0.380805 0.857585 0.380805 S\n0.380805 0.380805 0.857585 S\n0.380805 0.380805 0.380805 S\n0.392415 0.869195 0.869195 S\n0.869195 0.392415 0.869195 S\n0.869195 0.869195 0.392415 S\n0.869195 0.869195 0.869195 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.261034140165427,
"density_atomic": 0.044690104716411376,
"volume": 313.26845369549636,
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"formula_full": "Zr6 S8",
"formula_reduced": "Zr3S4",
"formula_anonymous": "A3B4",
"energy": -106.4106337,
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"updated_at": "2021-11-28T01:35:03.332000Z",
"spacegroup": 227
},
{
"id": "mp-1103821",
"created_at": "2022-09-04T14:41:29.964307Z",
"structure_string": "Cu5 Sn2 Te7\n1.0\n3.062749 6.840516 0.000000\n-3.062749 6.840516 0.000000\n0.000000 1.384013 9.612633\nCu Sn Te\n5 2 7\ndirect\n0.732319 0.267681 0.500000 Cu\n0.885249 0.405689 0.073040 Cu\n0.594311 0.114751 0.926960 Cu\n0.448380 0.979842 0.358152 Cu\n0.020158 0.551620 0.641848 Cu\n0.148918 0.702952 0.223703 Sn\n0.297048 0.851082 0.776297 Sn\n0.518645 0.481355 0.000000 Te\n0.354354 0.348274 0.445702 Te\n0.651726 0.645646 0.554298 Te\n0.047078 0.119434 0.292639 Te\n0.880566 0.952922 0.707361 Te\n0.738042 0.810792 0.138237 Te\n0.189208 0.261958 0.861763 Te\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.97104018453206,
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"volume": 402.7843864357762,
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"formula_full": "Cu5 Sn2 Te7",
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"spacegroup": 5
},
{
"id": "mp-1103822",
"created_at": "2022-09-04T14:40:23.109147Z",
"structure_string": "Yb2 W2 Cl2 O8\n1.0\n-6.480494 -0.532371 1.350060\n-2.551691 -6.309766 1.816348\n0.053058 0.018497 7.118994\nYb W Cl O\n2 2 2 8\ndirect\n0.297361 0.261183 0.842071 Yb\n0.702639 0.738817 0.157929 Yb\n0.375292 0.359471 0.257282 W\n0.624708 0.640529 0.742718 W\n0.017171 0.019541 0.128517 Cl\n0.982829 0.980459 0.871483 Cl\n0.357228 0.275214 0.517525 O\n0.642772 0.724786 0.482475 O\n0.451761 0.492706 0.807008 O\n0.548239 0.507294 0.192992 O\n0.912518 0.472855 0.822357 O\n0.087482 0.527145 0.177643 O\n0.491707 0.119039 0.139421 O\n0.508293 0.880961 0.860579 O\n",
"nsites": 14,
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"elements": [
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"Cl",
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"density": 5.374482431967499,
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"formula_full": "Yb2 W2 Cl2 O8",
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"formula_anonymous": "ABCD4",
"energy": -106.27443062,
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},
{
"id": "mp-1103823",
"created_at": "2022-09-04T14:41:22.415783Z",
"structure_string": "Yb4 Ge2 S8\n1.0\n6.660780 0.000000 0.000000\n0.000000 6.493184 0.000000\n0.000000 2.319004 7.319827\nYb Ge S\n4 2 8\ndirect\n0.250000 0.720082 0.946968 Yb\n0.750000 0.279918 0.053032 Yb\n0.250000 0.742399 0.437786 Yb\n0.750000 0.257601 0.562214 Yb\n0.250000 0.260165 0.805443 Ge\n0.750000 0.739835 0.194557 Ge\n0.250000 0.069774 0.096808 S\n0.750000 0.930226 0.903192 S\n0.250000 0.063049 0.617010 S\n0.750000 0.936951 0.382990 S\n0.502179 0.497937 0.743959 S\n0.002179 0.502063 0.256041 S\n0.497821 0.502063 0.256041 S\n0.997821 0.497937 0.743959 S\n",
"nsites": 14,
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"density": 5.738084293501729,
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"volume": 316.5801031112351,
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"formula_full": "Yb4 Ge2 S8",
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"spacegroup": 11
},
{
"id": "mp-1103824",
"created_at": "2022-09-04T14:46:58.012149Z",
"structure_string": "Tm2 Ga12\n1.0\n6.017156 0.000000 0.000000\n0.000000 6.017156 0.000000\n0.000000 0.000000 7.542076\nTm Ga\n2 12\ndirect\n0.500000 0.000000 0.000000 Tm\n0.000000 0.500000 0.000000 Tm\n0.500000 0.500000 0.160053 Ga\n0.000000 0.000000 0.160053 Ga\n0.000000 0.000000 0.839947 Ga\n0.500000 0.500000 0.839947 Ga\n0.808298 0.691702 0.347148 Ga\n0.308298 0.808298 0.347148 Ga\n0.691702 0.191702 0.347148 Ga\n0.191702 0.308298 0.347148 Ga\n0.691702 0.808298 0.652852 Ga\n0.191702 0.691702 0.652852 Ga\n0.808298 0.308298 0.652852 Ga\n0.308298 0.191702 0.652852 Ga\n",
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"formula_full": "Tm2 Ga12",
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{
"id": "mp-1103826",
"created_at": "2022-09-04T14:42:40.759668Z",
"structure_string": "Ta7 Fe6\n1.0\n-2.469330 -4.277004 0.000000\n-4.938659 0.000000 0.000000\n-2.469330 -1.425668 -9.017843\nTa Fe\n7 6\ndirect\n0.000000 0.000000 0.000000 Ta\n0.833126 0.833126 0.500621 Ta\n0.166874 0.166874 0.499379 Ta\n0.652414 0.652414 0.042759 Ta\n0.347586 0.347586 0.957241 Ta\n0.549093 0.549093 0.352721 Ta\n0.450907 0.450907 0.647279 Ta\n0.908128 0.908128 0.765777 Fe\n0.417966 0.908128 0.765777 Fe\n0.908128 0.417966 0.765777 Fe\n0.091872 0.091872 0.234223 Fe\n0.582034 0.091872 0.234223 Fe\n0.091872 0.582034 0.234223 Fe\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Ta",
"Fe"
],
"chemical_system": "Fe-Ta",
"density": 13.963050389678232,
"density_atomic": 0.06824832317395806,
"volume": 190.4808703777867,
"volume_molar": 8.823866257710353,
"formula_full": "Ta7 Fe6",
"formula_reduced": "Ta7Fe6",
"formula_anonymous": "A6B7",
"energy": -136.19927707,
"energy_per_atom": -10.476867466923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.19927707,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.3425323,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.168000Z",
"spacegroup": 166
}
]
}