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{
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{
"id": "mp-31136",
"created_at": "2022-09-04T14:40:19.423454Z",
"structure_string": "Lu2 Ni1 Sn6\n1.0\n2.183359 -11.133576 0.000000\n2.183359 11.133576 0.000000\n0.000000 0.000000 4.418152\nLu Ni Sn\n2 1 6\ndirect\n0.178919 0.821081 0.000000 Lu\n0.821081 0.178919 0.000000 Lu\n0.500000 0.500000 0.500000 Ni\n0.429446 0.570554 0.000000 Sn\n0.570554 0.429446 0.000000 Sn\n0.071589 0.928411 0.500000 Sn\n0.928411 0.071589 0.500000 Sn\n0.703246 0.296754 0.500000 Sn\n0.296754 0.703246 0.500000 Sn\n",
"nsites": 9,
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"elements": [
"Lu",
"Ni",
"Sn"
],
"chemical_system": "Lu-Ni-Sn",
"density": 8.66524022835582,
"density_atomic": 0.04189980791394929,
"volume": 214.7981207571054,
"volume_molar": 14.372716868697406,
"formula_full": "Lu2 Ni1 Sn6",
"formula_reduced": "Lu2NiSn6",
"formula_anonymous": "AB2C6",
"energy": -42.3958504,
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"updated_at": "2021-11-28T01:34:51.265000Z",
"spacegroup": 65
},
{
"id": "mp-1177220",
"created_at": "2022-09-04T14:40:19.221158Z",
"structure_string": "Li4 V3 Cu3 W2 O16\n1.0\n-5.915830 0.000000 0.000000\n2.945923 5.184105 0.000000\n-0.009526 -0.446404 -9.937575\nLi V Cu W O\n4 3 3 2 16\ndirect\n0.666297 0.333508 0.089059 Li\n0.995881 0.989572 0.010820 Li\n0.997236 0.994725 0.521215 Li\n0.342116 0.687434 0.590130 Li\n0.825984 0.651083 0.772505 V\n0.658083 0.821260 0.284036 V\n0.163454 0.815680 0.280128 V\n0.819955 0.163201 0.792655 Cu\n0.342390 0.162372 0.792999 Cu\n0.169427 0.338466 0.291976 Cu\n0.664853 0.330424 0.511126 W\n0.330014 0.656107 0.010311 W\n0.819412 0.155401 0.415146 O\n0.531176 0.061513 0.641633 O\n0.680659 0.362953 0.880974 O\n0.995153 0.990005 0.713935 O\n0.010346 0.994061 0.201741 O\n0.338336 0.158413 0.415790 O\n0.974761 0.522297 0.636582 O\n0.548254 0.524151 0.635400 O\n0.161951 0.326541 0.928715 O\n0.830925 0.648793 0.397724 O\n0.498307 0.536405 0.149029 O\n0.034887 0.533243 0.151024 O\n0.330375 0.685578 0.388447 O\n0.643505 0.800348 0.915216 O\n0.471281 0.959121 0.157487 O\n0.155281 0.797344 0.916359 O\n",
"nsites": 28,
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"elements": [
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"V",
"Cu",
"W",
"O"
],
"chemical_system": "Cu-Li-O-V-W",
"density": 5.420723821121973,
"density_atomic": 0.09187305063756432,
"volume": 304.76837120015676,
"volume_molar": 6.55485010915455,
"formula_full": "Li4 V3 Cu3 W2 O16",
"formula_reduced": "Li4V3Cu3(WO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -209.61597341,
"energy_per_atom": -7.486284764642858,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -184.64797341,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.6168504,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.926000Z",
"spacegroup": 1
},
{
"id": "mp-1102776",
"created_at": "2022-09-04T14:40:19.238806Z",
"structure_string": "Yb8 Pt4\n1.0\n4.407397 0.000000 0.000000\n0.000000 7.568008 0.000000\n0.000000 0.000000 8.915341\nYb Pt\n8 4\ndirect\n0.250000 0.855961 0.930034 Yb\n0.250000 0.355961 0.569966 Yb\n0.750000 0.144039 0.069966 Yb\n0.750000 0.644039 0.430034 Yb\n0.250000 0.975211 0.333939 Yb\n0.250000 0.475211 0.166061 Yb\n0.750000 0.024789 0.666061 Yb\n0.750000 0.524789 0.833939 Yb\n0.250000 0.244099 0.881274 Pt\n0.250000 0.744099 0.618726 Pt\n0.750000 0.755901 0.118726 Pt\n0.750000 0.255901 0.381274 Pt\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Yb",
"Pt"
],
"chemical_system": "Pt-Yb",
"density": 12.087494062988055,
"density_atomic": 0.04035334429570367,
"volume": 297.37312258596654,
"volume_molar": 14.923523353778545,
"formula_full": "Yb8 Pt4",
"formula_reduced": "Yb2Pt",
"formula_anonymous": "AB2",
"energy": -47.99661992,
"energy_per_atom": -3.9997183266666667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -47.99661992,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003549,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.688000Z",
"spacegroup": 62
},
{
"id": "mp-753736",
"created_at": "2022-09-04T14:40:19.244372Z",
"structure_string": "Ta8 Mn4 O24\n1.0\n4.833438 0.000003 0.000003\n0.000003 -4.833453 9.380152\n-0.000006 -9.667393 -0.000251\nTa Mn O\n8 4 24\ndirect\n0.999995 0.001244 0.499376 Ta\n0.999994 0.001249 0.999375 Ta\n0.000007 0.665393 0.167300 Ta\n0.000009 0.665389 0.667300 Ta\n0.499992 0.165390 0.167299 Ta\n0.499993 0.165395 0.667299 Ta\n0.500004 0.501242 0.999378 Ta\n0.500005 0.501247 0.499377 Ta\n0.999981 0.333312 0.333350 Mn\n0.500021 0.833296 0.833329 Mn\n0.999998 0.333292 0.833343 Mn\n0.500013 0.833302 0.333346 Mn\n0.184426 0.833341 0.675535 O\n0.184438 0.833342 0.175547 O\n0.315571 0.333342 0.175535 O\n0.315560 0.333342 0.675547 O\n0.684438 0.333341 0.991115 O\n0.684426 0.333342 0.491125 O\n0.815572 0.833341 0.991126 O\n0.815564 0.833342 0.491115 O\n0.207334 0.150990 0.028182 O\n0.207342 0.150984 0.528189 O\n0.207358 0.515693 0.845834 O\n0.207362 0.515702 0.345835 O\n0.292641 0.015693 0.345834 O\n0.292637 0.015702 0.845835 O\n0.292656 0.650983 0.028190 O\n0.292663 0.650989 0.528183 O\n0.707341 0.650986 0.820839 O\n0.707336 0.650994 0.320839 O\n0.707364 0.015701 0.138466 O\n0.707376 0.015705 0.638458 O\n0.792626 0.515707 0.138459 O\n0.792634 0.515702 0.638464 O\n0.792659 0.150987 0.320838 O\n0.792664 0.150995 0.820840 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ta",
"Mn",
"O"
],
"chemical_system": "Mn-O-Ta",
"density": 7.77143954942217,
"density_atomic": 0.08213368126700367,
"volume": 438.3098315412123,
"volume_molar": 7.332120838980744,
"formula_full": "Ta8 Mn4 O24",
"formula_reduced": "Ta2MnO6",
"formula_anonymous": "AB2C6",
"energy": -361.5617990500001,
"energy_per_atom": -10.043383306944447,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -338.40179905,
"band_gap": 1.8594,
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"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.301000Z",
"spacegroup": 136
},
{
"id": "mp-541738",
"created_at": "2022-09-04T14:40:19.249411Z",
"structure_string": "Cs6 Cr4 I18\n1.0\n8.332063 -7.060440 0.000000\n8.332063 7.060440 0.000000\n2.349173 0.000000 10.665574\nCs Cr I\n6 4 18\ndirect\n0.584058 0.915942 0.250000 Cs\n0.915942 0.250000 0.584058 Cs\n0.250000 0.584058 0.915942 Cs\n0.415942 0.084058 0.750000 Cs\n0.084058 0.750000 0.415942 Cs\n0.750000 0.415942 0.084058 Cs\n0.833349 0.833349 0.833349 Cr\n0.666651 0.666651 0.666651 Cr\n0.166651 0.166651 0.166651 Cr\n0.333349 0.333349 0.333349 Cr\n0.098015 0.401985 0.250000 I\n0.401985 0.250000 0.098015 I\n0.250000 0.098015 0.401985 I\n0.901985 0.598015 0.750000 I\n0.598015 0.750000 0.901985 I\n0.750000 0.901985 0.598015 I\n0.260609 0.937448 0.102432 I\n0.937448 0.102432 0.260609 I\n0.102432 0.260609 0.937448 I\n0.562552 0.239391 0.397568 I\n0.239391 0.397568 0.562552 I\n0.397568 0.562552 0.239391 I\n0.739391 0.062552 0.897568 I\n0.062552 0.897568 0.739391 I\n0.897568 0.739391 0.062552 I\n0.437448 0.760609 0.602432 I\n0.760609 0.602432 0.437448 I\n0.602432 0.437448 0.760609 I\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cs",
"Cr",
"I"
],
"chemical_system": "Cr-Cs-I",
"density": 4.3531790552462475,
"density_atomic": 0.022313078360520266,
"volume": 1254.8694334145266,
"volume_molar": 26.989287012299027,
"formula_full": "Cs6 Cr4 I18",
"formula_reduced": "Cs3Cr2I9",
"formula_anonymous": "A2B3C9",
"energy": -103.82940975,
"energy_per_atom": -3.708193205357143,
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"energy_uncorrected": -97.00740975,
"band_gap": 1.0526000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.999705,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.827000Z",
"spacegroup": 167
},
{
"id": "mp-704255",
"created_at": "2022-09-04T14:40:19.259110Z",
"structure_string": "Mn8 Fe12 Sn8 C76 O76\n1.0\n9.578929 0.000000 -1.014761\n0.000000 11.411487 0.000000\n0.001511 0.000000 27.928081\nMn Fe Sn C O\n8 12 8 76 76\ndirect\n0.282526 0.055680 0.583691 Mn\n0.217474 0.555680 0.916309 Mn\n0.753899 0.425945 0.661460 Mn\n0.246101 0.574055 0.338540 Mn\n0.746101 0.925945 0.838540 Mn\n0.782526 0.444320 0.083691 Mn\n0.717474 0.944320 0.416309 Mn\n0.253899 0.074055 0.161460 Mn\n0.104640 0.178760 0.373118 Fe\n0.912852 0.342619 0.414387 Fe\n0.587148 0.842619 0.085613 Fe\n0.895360 0.821240 0.626882 Fe\n0.872183 0.272094 0.317303 Fe\n0.372183 0.227906 0.817303 Fe\n0.127817 0.727906 0.682697 Fe\n0.604640 0.321240 0.873118 Fe\n0.627817 0.772094 0.182697 Fe\n0.412852 0.157381 0.914387 Fe\n0.395360 0.678760 0.126882 Fe\n0.087148 0.657381 0.585613 Fe\n0.916255 0.601903 0.644603 Sn\n0.583745 0.101903 0.855397 Sn\n0.146382 0.868380 0.610586 Sn\n0.646382 0.631620 0.110586 Sn\n0.083745 0.398097 0.355397 Sn\n0.353618 0.368380 0.889414 Sn\n0.853618 0.131620 0.389414 Sn\n0.416255 0.898097 0.144603 Sn\n0.696774 0.308407 0.822183 C\n0.314701 0.141668 0.106488 C\n0.685299 0.858332 0.893512 C\n0.539691 0.126713 0.964034 C\n0.758782 0.804653 0.579208 C\n0.241218 0.195347 0.420792 C\n0.114964 0.996226 0.121844 C\n0.562585 0.008811 0.379816 C\n0.189949 0.198366 0.817860 C\n0.638208 0.304248 0.672095 C\n0.227067 0.689659 0.551618 C\n0.325942 0.976648 0.528384 C\n0.810051 0.801634 0.182140 C\n0.039691 0.373287 0.464034 C\n0.405376 0.122255 0.773352 C\n0.437415 0.991189 0.620184 C\n0.129186 0.850678 0.722227 C\n0.602724 0.475548 0.873157 C\n0.689949 0.301634 0.317860 C\n0.905802 0.357089 0.698477 C\n0.460309 0.873287 0.035966 C\n0.905376 0.377745 0.273352 C\n0.629186 0.649322 0.222227 C\n0.272933 0.189659 0.948382 C\n0.062585 0.491189 0.879816 C\n0.741218 0.304653 0.920792 C\n0.789403 0.010143 0.784288 C\n0.289403 0.489857 0.284288 C\n0.960309 0.626713 0.535966 C\n0.303226 0.691593 0.177817 C\n0.102724 0.024452 0.373157 C\n0.772933 0.310341 0.448382 C\n0.614386 0.401923 0.049002 C\n0.385036 0.496226 0.378156 C\n0.614964 0.503774 0.621844 C\n0.937415 0.508811 0.120184 C\n0.405802 0.142911 0.198477 C\n0.814701 0.358332 0.606488 C\n0.885614 0.901923 0.450998 C\n0.151853 0.515769 0.602100 C\n0.710597 0.510143 0.715712 C\n0.348147 0.015769 0.897900 C\n0.397276 0.524452 0.126843 C\n0.094624 0.622255 0.726648 C\n0.594198 0.857089 0.801523 C\n0.094198 0.642911 0.301523 C\n0.727067 0.810341 0.051618 C\n0.310051 0.698366 0.682140 C\n0.878571 0.312664 0.068342 C\n0.594624 0.877745 0.226648 C\n0.196774 0.191593 0.322183 C\n0.803226 0.808407 0.677817 C\n0.378571 0.187336 0.568342 C\n0.138208 0.195752 0.172095 C\n0.361792 0.695752 0.327905 C\n0.621429 0.812664 0.431658 C\n0.272688 0.628773 0.861369 C\n0.370814 0.350678 0.777773 C\n0.897276 0.975548 0.626843 C\n0.227312 0.128773 0.638631 C\n0.185299 0.641668 0.393512 C\n0.258782 0.695347 0.079208 C\n0.861792 0.804248 0.827905 C\n0.848147 0.484231 0.397900 C\n0.210597 0.989857 0.215712 C\n0.870814 0.149322 0.277773 C\n0.651853 0.984231 0.102100 C\n0.385614 0.598077 0.950998 C\n0.174058 0.476648 0.971616 C\n0.825942 0.523352 0.028384 C\n0.885036 0.003774 0.878156 C\n0.121429 0.687336 0.931658 C\n0.674058 0.023352 0.471616 C\n0.727312 0.371227 0.138631 C\n0.772688 0.871227 0.361369 C\n0.114386 0.098077 0.549002 C\n0.193383 0.176909 0.671753 O\n0.199252 0.422936 0.610740 O\n0.971455 0.048744 0.903393 O\n0.086744 0.559482 0.759573 O\n0.528545 0.548744 0.596607 O\n0.699252 0.077064 0.110740 O\n0.928943 0.821973 0.183219 O\n0.260077 0.191263 0.288638 O\n0.167006 0.700531 0.048475 O\n0.800748 0.577064 0.389260 O\n0.681273 0.304998 0.472561 O\n0.120511 0.393786 0.496969 O\n0.028545 0.951256 0.096607 O\n0.806617 0.823091 0.328247 O\n0.379851 0.422818 0.129011 O\n0.648500 0.065582 0.507206 O\n0.071057 0.178027 0.816782 O\n0.879489 0.606214 0.503031 O\n0.571057 0.321973 0.316781 O\n0.300748 0.922936 0.889260 O\n0.685183 0.560221 0.749539 O\n0.314817 0.439779 0.250461 O\n0.471455 0.451256 0.403393 O\n0.814817 0.060221 0.750461 O\n0.879851 0.077182 0.629011 O\n0.851500 0.565582 0.992794 O\n0.818727 0.804998 0.027439 O\n0.913256 0.440518 0.240427 O\n0.620511 0.106214 0.996969 O\n0.064023 0.272691 0.178246 O\n0.534870 0.953233 0.642412 O\n0.760077 0.308737 0.788638 O\n0.351500 0.934418 0.492794 O\n0.739923 0.808737 0.711362 O\n0.628324 0.573449 0.250146 O\n0.935977 0.727309 0.821754 O\n0.511273 0.376838 0.026351 O\n0.940947 0.230047 0.059994 O\n0.646690 0.817220 0.927461 O\n0.440947 0.269953 0.559994 O\n0.002052 0.687903 0.279201 O\n0.318727 0.695002 0.527439 O\n0.148500 0.434418 0.007206 O\n0.965130 0.453232 0.857588 O\n0.988727 0.876838 0.473649 O\n0.488727 0.623162 0.973649 O\n0.185183 0.939779 0.249539 O\n0.997948 0.312097 0.720799 O\n0.465130 0.046767 0.357588 O\n0.871676 0.073450 0.249854 O\n0.413256 0.059482 0.740427 O\n0.059053 0.769953 0.940006 O\n0.559053 0.730047 0.440006 O\n0.502052 0.812097 0.779201 O\n0.620149 0.577182 0.870989 O\n0.853310 0.317220 0.572539 O\n0.564023 0.227309 0.678246 O\n0.353310 0.182780 0.072539 O\n0.011273 0.123162 0.526351 O\n0.586744 0.940518 0.259573 O\n0.435977 0.772691 0.321754 O\n0.832994 0.299469 0.951525 O\n0.693383 0.323091 0.171753 O\n0.034870 0.546767 0.142412 O\n0.120149 0.922818 0.370989 O\n0.497948 0.187903 0.220799 O\n0.379489 0.893786 0.003031 O\n0.667006 0.799469 0.548475 O\n0.181273 0.195002 0.972561 O\n0.332994 0.200531 0.451525 O\n0.239923 0.691263 0.211362 O\n0.428943 0.678027 0.683218 O\n0.146690 0.682780 0.427461 O\n0.371676 0.426550 0.749853 O\n0.128324 0.926551 0.750147 O\n0.306617 0.676909 0.828247 O\n",
"nsites": 180,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-Fe-Mn-O-Sn",
"density": 2.2780462020893855,
"density_atomic": 0.058961663307679255,
"volume": 3052.831109270225,
"volume_molar": 10.213654809184574,
"formula_full": "Mn8 Fe12 Sn8 C76 O76",
"formula_reduced": "Mn2Fe3Sn2(CO)19",
"formula_anonymous": "A2B2C3D19E19",
"energy": -1394.73715608,
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"band_gap": 2.0032,
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"updated_at": "2021-11-28T01:35:05.526000Z",
"spacegroup": 14
},
{
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}