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{
"id": "mp-1306573",
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"structure_string": "Li4 Nb4 V4 O16\n1.0\n-3.087246 5.331050 -0.008585\n-3.083537 1.771025 5.027901\n9.234405 1.753209 5.024388\nLi Nb V O\n4 4 4 16\ndirect\n0.132093 0.943387 0.190990 Li\n0.126664 0.442084 0.690495 Li\n0.873333 0.557920 0.309509 Li\n0.867919 0.056621 0.809017 Li\n0.499986 0.999975 0.499988 Nb\n0.499989 0.500001 0.999993 Nb\n0.491313 0.747596 0.750147 Nb\n0.508625 0.252400 0.249825 Nb\n0.999994 0.499972 0.000003 V\n0.500025 0.499972 0.500000 V\n0.999982 0.000023 0.500000 V\n0.500017 0.999988 0.999995 V\n0.269050 0.879359 0.391303 O\n0.262082 0.382549 0.893879 O\n0.268912 0.637887 0.629275 O\n0.259983 0.155835 0.123023 O\n0.740026 0.844221 0.876963 O\n0.731108 0.362115 0.370716 O\n0.737933 0.617448 0.106134 O\n0.730983 0.120600 0.608744 O\n0.271976 0.097520 0.623586 O\n0.259291 0.601594 0.120675 O\n0.718268 0.650142 0.622726 O\n0.725212 0.139550 0.122758 O\n0.740690 0.398451 0.879321 O\n0.728017 0.902490 0.376419 O\n0.274836 0.860452 0.877253 O\n0.281691 0.349848 0.377263 O\n",
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{
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"structure_string": "Eu2 Zn2 Pb2\n1.0\n2.440219 5.752059 0.000000\n-2.440219 5.752059 0.000000\n0.000000 5.132530 5.845073\nEu Zn Pb\n2 2 2\ndirect\n0.461153 0.461153 0.787085 Eu\n0.538847 0.538847 0.212915 Eu\n0.855226 0.855226 0.598584 Zn\n0.144774 0.144774 0.401416 Zn\n0.175835 0.175835 0.763907 Pb\n0.824165 0.824165 0.236093 Pb\n",
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"updated_at": "2021-11-28T01:36:05.038000Z",
"spacegroup": 12
},
{
"id": "mp-759524",
"created_at": "2022-09-04T14:43:00.141598Z",
"structure_string": "V6 O5 F19\n1.0\n-5.304988 0.000000 0.000000\n0.083196 5.548135 0.000000\n-0.029692 -2.616249 -14.546654\nV O F\n6 5 19\ndirect\n0.009657 0.984660 0.000997 V\n0.524943 0.107900 0.330526 V\n0.978879 0.277316 0.664357 V\n0.530125 0.452532 0.996937 V\n0.978796 0.611178 0.331236 V\n0.525053 0.774268 0.663764 V\n0.791062 0.033054 0.642890 O\n0.705332 0.208589 0.977213 O\n0.790656 0.367068 0.309692 O\n0.708260 0.533483 0.642706 O\n0.708110 0.867263 0.309181 O\n0.270945 0.145034 0.691959 F\n0.905057 0.053049 0.116285 F\n0.584738 0.233353 0.447407 F\n0.913075 0.400473 0.780685 F\n0.418609 0.147069 0.220523 F\n0.078273 0.314050 0.553018 F\n0.410406 0.473457 0.886947 F\n0.794867 0.685893 0.976119 F\n0.221540 0.296952 0.024313 F\n0.270406 0.478762 0.359196 F\n0.226529 0.640862 0.691521 F\n0.573488 0.563069 0.115656 F\n0.913261 0.735215 0.447524 F\n0.583757 0.899761 0.780667 F\n0.078753 0.646804 0.219878 F\n0.420530 0.812536 0.553397 F\n0.068862 0.970795 0.882482 F\n0.289410 0.811024 0.024379 F\n0.226619 0.974532 0.358545 F\n",
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"elements": [
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"formula_full": "V6 O5 F19",
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{
"id": "mp-1238873",
"created_at": "2022-09-04T14:42:59.749015Z",
"structure_string": "Ti4 Cr4 Ag4 S16\n1.0\n3.474937 0.000000 0.000000\n0.000000 11.266125 0.000000\n0.000000 0.000000 12.874592\nTi Cr Ag S\n4 4 4 16\ndirect\n0.000000 0.800349 0.116876 Ti\n0.500000 0.199651 0.616876 Ti\n0.000000 0.821531 0.587683 Ti\n0.500000 0.178469 0.087683 Ti\n0.500000 0.690988 0.887794 Cr\n0.000000 0.309012 0.387794 Cr\n0.500000 0.663243 0.409293 Cr\n0.000000 0.336757 0.909293 Cr\n0.500000 0.496378 0.688477 Ag\n0.000000 0.001141 0.319142 Ag\n0.000000 0.503622 0.188477 Ag\n0.500000 0.998859 0.819142 Ag\n0.000000 0.715425 0.290885 S\n0.500000 0.786332 0.713632 S\n0.500000 0.284575 0.790885 S\n0.000000 0.213668 0.213632 S\n0.500000 0.657543 0.068529 S\n0.000000 0.832988 0.929093 S\n0.000000 0.342457 0.568529 S\n0.500000 0.167012 0.429093 S\n0.000000 0.622646 0.532516 S\n0.500000 0.869299 0.461895 S\n0.500000 0.377354 0.032516 S\n0.000000 0.130701 0.961895 S\n0.000000 0.548018 0.847887 S\n0.500000 0.950216 0.146298 S\n0.500000 0.451982 0.347887 S\n0.000000 0.049784 0.646298 S\n",
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"formula_full": "Ti4 Cr4 Ag4 S16",
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"spacegroup": 31
},
{
"id": "mp-1246969",
"created_at": "2022-09-04T14:43:00.665709Z",
"structure_string": "Y1 Mg2 Cr3 S8\n1.0\n6.407045 0.025697 3.741231\n2.159965 6.031535 3.741132\n0.036646 0.025793 7.418989\nY Mg Cr S\n1 2 3 8\ndirect\n0.500009 0.499980 0.500005 Y\n0.875252 0.875214 0.875297 Mg\n0.124796 0.124737 0.124815 Mg\n0.499945 0.500208 0.999872 Cr\n0.999955 0.499818 0.500156 Cr\n0.500020 0.000040 0.499789 Cr\n0.736042 0.736083 0.736014 S\n0.244772 0.244666 0.720681 S\n0.244677 0.720642 0.244806 S\n0.720676 0.244763 0.244676 S\n0.755241 0.279277 0.755379 S\n0.279299 0.755345 0.755266 S\n0.263962 0.263980 0.263926 S\n0.755355 0.755240 0.279320 S\n",
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],
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"formula_full": "Y1 Mg2 Cr3 S8",
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},
{
"id": "mp-4164",
"created_at": "2022-09-04T14:43:00.671375Z",
"structure_string": "Nd8 Co56 B4\n1.0\n8.604973 0.000000 0.000000\n0.000000 8.604973 0.000000\n0.000000 0.000000 11.831542\nNd Co B\n8 56 4\ndirect\n0.275727 0.275727 0.000000 Nd\n0.224273 0.775727 0.500000 Nd\n0.775727 0.224273 0.500000 Nd\n0.724273 0.724273 0.000000 Nd\n0.145353 0.854647 0.000000 Nd\n0.645353 0.645353 0.500000 Nd\n0.354647 0.354647 0.500000 Nd\n0.854647 0.145353 0.000000 Nd\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.616491 Co\n0.500000 0.500000 0.116491 Co\n0.500000 0.500000 0.883509 Co\n0.000000 0.000000 0.383509 Co\n0.317946 0.317946 0.247201 Co\n0.182054 0.817946 0.747201 Co\n0.817946 0.182054 0.747201 Co\n0.817946 0.182054 0.252799 Co\n0.182054 0.817946 0.252799 Co\n0.682054 0.682054 0.247201 Co\n0.317946 0.317946 0.752799 Co\n0.682054 0.682054 0.752799 Co\n0.098693 0.098693 0.206174 Co\n0.401307 0.598693 0.706174 Co\n0.598693 0.401307 0.706174 Co\n0.598693 0.401307 0.293826 Co\n0.401307 0.598693 0.293826 Co\n0.901307 0.901307 0.206174 Co\n0.098693 0.098693 0.793826 Co\n0.901307 0.901307 0.793826 Co\n0.036032 0.360492 0.178935 Co\n0.139508 0.536032 0.678935 Co\n0.860492 0.463968 0.678935 Co\n0.536032 0.139508 0.321065 Co\n0.463968 0.860492 0.321065 Co\n0.963968 0.639508 0.178935 Co\n0.360492 0.036032 0.821065 Co\n0.639508 0.963968 0.821065 Co\n0.963968 0.639508 0.821065 Co\n0.860492 0.463968 0.321065 Co\n0.139508 0.536032 0.321065 Co\n0.463968 0.860492 0.678935 Co\n0.536032 0.139508 0.678935 Co\n0.036032 0.360492 0.821065 Co\n0.639508 0.963968 0.178935 Co\n0.360492 0.036032 0.178935 Co\n0.224623 0.569502 0.127415 Co\n0.930498 0.724623 0.627415 Co\n0.069502 0.275377 0.627415 Co\n0.724623 0.930498 0.372585 Co\n0.275377 0.069502 0.372585 Co\n0.775377 0.430498 0.127415 Co\n0.569502 0.224623 0.872585 Co\n0.430498 0.775377 0.872585 Co\n0.775377 0.430498 0.872585 Co\n0.069502 0.275377 0.372585 Co\n0.930498 0.724623 0.372585 Co\n0.275377 0.069502 0.627415 Co\n0.724623 0.930498 0.627415 Co\n0.224623 0.569502 0.872585 Co\n0.430498 0.775377 0.127415 Co\n0.569502 0.224623 0.127415 Co\n0.378258 0.621742 0.000000 B\n0.878258 0.878258 0.500000 B\n0.121742 0.121742 0.500000 B\n0.621742 0.378258 0.000000 B\n",
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{
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"structure_string": "V1 Fe4\n1.0\n-1.443163 -1.424918 1.424918\n-1.443163 1.424918 -1.424918\n-1.443163 -7.115968 -7.115968\nV Fe\n1 4\ndirect\n0.000000 0.000000 0.000000 V\n0.399228 0.399228 0.201544 Fe\n0.800242 0.800242 0.399516 Fe\n0.199758 0.199758 0.600484 Fe\n0.600772 0.600772 0.798456 Fe\n",
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{
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"structure_string": "Na4 Co2 As2 C2 O14\n1.0\n6.600877 0.000000 0.000000\n0.000000 5.367240 0.000000\n0.000000 0.448261 9.117953\nNa Co As C O\n4 2 2 2 14\ndirect\n0.499796 0.768885 0.773862 Na\n0.000204 0.768885 0.773862 Na\n0.500204 0.231115 0.226138 Na\n0.999796 0.231115 0.226138 Na\n0.250000 0.214288 0.655814 Co\n0.750000 0.785712 0.344186 Co\n0.750000 0.295382 0.569108 As\n0.250000 0.704618 0.430892 As\n0.250000 0.278627 0.922244 C\n0.750000 0.721373 0.077756 C\n0.750000 0.714070 0.940998 O\n0.250000 0.064521 0.855858 O\n0.250000 0.471399 0.830242 O\n0.953502 0.208664 0.678493 O\n0.546498 0.208664 0.678493 O\n0.250000 0.847839 0.593890 O\n0.750000 0.620010 0.540615 O\n0.250000 0.379990 0.459385 O\n0.750000 0.152161 0.406110 O\n0.453502 0.791336 0.321507 O\n0.046498 0.791336 0.321507 O\n0.750000 0.528601 0.169758 O\n0.750000 0.935479 0.144142 O\n0.250000 0.285930 0.059002 O\n",
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{
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"structure_string": "Li2 Fe2 O2 F2\n1.0\n0.008105 -2.207393 -2.052338\n-4.501742 -2.185031 2.020149\n-4.506056 2.168546 -2.030220\nLi Fe O F\n2 2 2 2\ndirect\n0.015045 0.124827 0.624969 Li\n0.015043 0.624830 0.124974 Li\n0.515246 0.123024 0.123142 Fe\n0.515266 0.623026 0.623147 Fe\n0.016327 0.872152 0.371789 O\n0.014171 0.371238 0.871834 O\n0.515578 0.372738 0.372579 F\n0.514880 0.872553 0.872603 F\n",
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{
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"structure_string": "Tl2 Cr6 Se10\n1.0\n1.854571 10.185843 0.000000\n-1.854571 10.185843 0.000000\n0.000000 6.822329 10.752026\nTl Cr Se\n2 6 10\ndirect\n0.260709 0.260709 0.828043 Tl\n0.739291 0.739291 0.171957 Tl\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.164415 0.164415 0.611823 Cr\n0.835585 0.835585 0.388177 Cr\n0.985087 0.985087 0.772123 Cr\n0.014913 0.014913 0.227877 Cr\n0.078607 0.078607 0.849365 Se\n0.921393 0.921393 0.150635 Se\n0.408709 0.408709 0.918740 Se\n0.591291 0.591291 0.081260 Se\n0.576573 0.576573 0.606463 Se\n0.423427 0.423427 0.393537 Se\n0.745690 0.745690 0.619870 Se\n0.254310 0.254310 0.380130 Se\n0.918594 0.918594 0.653810 Se\n0.081406 0.081406 0.346190 Se\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Cr",
"Se"
],
"chemical_system": "Cr-Se-Tl",
"density": 6.173962655125745,
"density_atomic": 0.04431102143155201,
"volume": 406.2194780999329,
"volume_molar": 13.590615980952963,
"formula_full": "Tl2 Cr6 Se10",
"formula_reduced": "TlCr3Se5",
"formula_anonymous": "AB3C5",
"energy": -111.84575149,
"energy_per_atom": -6.213652860555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.12575149,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.035000Z",
"spacegroup": 12
},
{
"id": "mp-1236188",
"created_at": "2022-09-04T14:42:59.772770Z",
"structure_string": "Li1 Ti1 Fe5 O8\n1.0\n-4.286588 0.006514 -4.238686\n4.533357 -4.455238 -0.237092\n-4.260523 -4.185384 -0.019373\nLi Ti Fe O\n1 1 5 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Ti\n0.186238 0.047024 0.160544 Fe\n0.813762 0.952976 0.839456 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.960271 0.689055 0.273263 O\n0.971203 0.225718 0.261374 O\n0.484102 0.223233 0.751101 O\n0.483803 0.215954 0.269493 O\n0.039729 0.310945 0.726737 O\n0.028797 0.774282 0.738626 O\n0.515898 0.776767 0.248899 O\n0.516197 0.784046 0.730507 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 4.656221016419968,
"density_atomic": 0.09103476274903184,
"volume": 164.77222049067763,
"volume_molar": 6.615210034217446,
"formula_full": "Li1 Ti1 Fe5 O8",
"formula_reduced": "LiTiFe5O8",
"formula_anonymous": "ABC5D8",
"energy": -119.39211289,
"energy_per_atom": -7.959474192666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.61611289,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:04.533000Z",
"spacegroup": 12
},
{
"id": "mp-1180381",
"created_at": "2022-09-04T14:43:00.348444Z",
"structure_string": "Mn3 C12 O18\n1.0\n5.775523 3.334499 4.880300\n-5.775523 3.334500 4.880300\n0.000000 -6.669000 4.880300\nMn C O\n3 12 18\ndirect\n0.000147 0.000164 0.499727 Mn\n0.000164 0.499727 0.000147 Mn\n0.499727 0.000147 0.000164 Mn\n0.380241 0.007084 0.458789 C\n0.007084 0.458789 0.380241 C\n0.458789 0.380241 0.007084 C\n0.619760 0.993068 0.541278 C\n0.993068 0.541278 0.619760 C\n0.541278 0.619760 0.993068 C\n0.004687 0.379114 0.543862 C\n0.379114 0.543862 0.004687 C\n0.543862 0.004687 0.379114 C\n0.995400 0.620990 0.456039 C\n0.620990 0.456039 0.995400 C\n0.456039 0.995400 0.620990 C\n0.072384 0.919164 0.673464 O\n0.919164 0.673464 0.072384 O\n0.673464 0.072384 0.919164 O\n0.927630 0.080872 0.325932 O\n0.080872 0.325932 0.927630 O\n0.325932 0.927630 0.080872 O\n0.242191 0.016932 0.403876 O\n0.016932 0.403876 0.242191 O\n0.403876 0.242191 0.016932 O\n0.757875 0.983386 0.595976 O\n0.983386 0.595976 0.757875 O\n0.595976 0.757875 0.983386 O\n0.010749 0.238955 0.599716 O\n0.238955 0.599716 0.010749 O\n0.599716 0.010749 0.238955 O\n0.989289 0.761093 0.400062 O\n0.761093 0.400062 0.989289 O\n0.400062 0.989289 0.761093 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
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"C",
"O"
],
"chemical_system": "C-Mn-O",
"density": 1.7577373368500062,
"density_atomic": 0.058518630267516136,
"volume": 563.9229737459934,
"volume_molar": 10.290980380897446,
"formula_full": "Mn3 C12 O18",
"formula_reduced": "Mn(C2O3)2",
"formula_anonymous": "AB4C6",
"energy": -253.1968131,
"energy_per_atom": -7.6726307,
"energy_above_hull": null,
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"energy_uncorrected": -235.8268131,
"band_gap": 0.1295999999999999,
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"is_magnetic": true,
"total_magnetization": 3.0002874,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.907000Z",
"spacegroup": 148
}
]
}