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{
"id": "mp-768593",
"created_at": "2022-09-04T14:40:52.814129Z",
"structure_string": "Li6 Fe4 P4 C4 O28\n1.0\n8.258224 0.000000 0.000000\n-1.870943 8.052776 0.000000\n-0.398650 -0.662083 8.356435\nLi Fe P C O\n6 4 4 4 28\ndirect\n0.261749 0.006801 0.891000 Li\n0.763506 0.503145 0.896889 Li\n0.896156 0.862521 0.719007 Li\n0.103844 0.137479 0.280993 Li\n0.236494 0.496855 0.103111 Li\n0.738251 0.993199 0.109000 Li\n0.026832 0.280667 0.674628 Fe\n0.520637 0.774431 0.660444 Fe\n0.973168 0.719333 0.325372 Fe\n0.479363 0.225569 0.339556 Fe\n0.231876 0.990199 0.577229 P\n0.740281 0.490604 0.579897 P\n0.768124 0.009801 0.422771 P\n0.259719 0.509396 0.420103 P\n0.981908 0.217011 0.961700 C\n0.480333 0.729111 0.955692 C\n0.018092 0.782989 0.038300 C\n0.519667 0.270889 0.044308 C\n0.094308 0.347443 0.929771 O\n0.601366 0.851712 0.926654 O\n0.045042 0.828252 0.898334 O\n0.895248 0.132354 0.836677 O\n0.560018 0.314294 0.907800 O\n0.393925 0.646420 0.829291 O\n0.179506 0.117292 0.696732 O\n0.366705 0.929291 0.675950 O\n0.860303 0.422318 0.691271 O\n0.695377 0.630337 0.693261 O\n0.075700 0.846579 0.529569 O\n0.707112 0.932465 0.578452 O\n0.184338 0.442465 0.572546 O\n0.583051 0.350496 0.530104 O\n0.924300 0.153421 0.470431 O\n0.292888 0.067535 0.421548 O\n0.815662 0.557535 0.427454 O\n0.416949 0.649504 0.469896 O\n0.820494 0.882708 0.303268 O\n0.139697 0.577682 0.308729 O\n0.633295 0.070709 0.324050 O\n0.304623 0.369663 0.306739 O\n0.104752 0.867646 0.163323 O\n0.954958 0.171748 0.101666 O\n0.606075 0.353580 0.170709 O\n0.439982 0.685706 0.092200 O\n0.398634 0.148288 0.073346 O\n0.905692 0.652557 0.070229 O\n",
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"volume_molar": 7.275224301121784,
"formula_full": "Li6 Fe4 P4 C4 O28",
"formula_reduced": "Li3Fe2P2(CO7)2",
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"updated_at": "2021-11-28T01:35:10.387000Z",
"spacegroup": 2
},
{
"id": "mp-865885",
"created_at": "2022-09-04T14:40:52.817505Z",
"structure_string": "Ce1 Ag1 Hg2\n1.0\n0.000000 3.635349 3.635349\n3.635349 0.000000 3.635349\n3.635349 3.635349 0.000000\nCe Ag Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ag\n0.750000 0.750000 0.750000 Hg\n0.250000 0.250000 0.250000 Hg\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ag-Ce-Hg",
"density": 11.218513954408873,
"density_atomic": 0.041628586526996754,
"volume": 96.08781689971484,
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"formula_full": "Ce1 Ag1 Hg2",
"formula_reduced": "CeAgHg2",
"formula_anonymous": "ABC2",
"energy": -10.50943163,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:58.211000Z",
"spacegroup": 225
},
{
"id": "mp-802236",
"created_at": "2022-09-04T14:40:52.819250Z",
"structure_string": "Mn5 O1 F11\n1.0\n5.538436 0.000000 0.000000\n-2.488915 -5.238744 0.000000\n0.042034 3.074998 -8.810869\nMn O F\n5 1 11\ndirect\n0.995373 0.674133 0.670037 Mn\n0.474728 0.268694 0.838540 Mn\n0.766599 0.707572 0.928583 Mn\n0.005984 0.349734 0.335121 Mn\n0.505783 0.668460 0.159217 Mn\n0.541911 0.844715 0.966696 O\n0.049752 0.170587 0.805363 F\n0.029862 0.917947 0.444037 F\n0.054812 0.523384 0.131056 F\n0.587714 0.261320 0.258105 F\n0.576418 0.422495 0.666817 F\n0.425155 0.522500 0.334309 F\n0.492314 0.143115 0.036229 F\n0.428544 0.695640 0.751165 F\n0.898771 0.542616 0.858874 F\n0.989948 0.181228 0.530160 F\n0.940096 0.758270 0.231956 F\n",
"nsites": 17,
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"elements": [
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],
"chemical_system": "F-Mn-O",
"density": 3.2456456364550665,
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"volume": 255.6425036458517,
"volume_molar": 9.055971418789014,
"formula_full": "Mn5 O1 F11",
"formula_reduced": "Mn5OF11",
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"energy": -90.26812359,
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"spacegroup": 1
},
{
"id": "mp-756542",
"created_at": "2022-09-04T14:40:53.127555Z",
"structure_string": "Mn2 V2 O8\n1.0\n-2.911575 2.987134 4.223529\n2.911575 -2.987134 4.223529\n2.911575 2.987134 -4.223529\nMn V O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.132032 0.882032 0.250000 V\n0.867968 0.117968 0.750000 V\n0.245306 0.271123 0.525817 O\n0.245306 0.719488 0.974183 O\n0.761834 0.235628 0.526206 O\n0.209421 0.235628 0.973794 O\n0.238166 0.764372 0.473794 O\n0.790579 0.764372 0.026206 O\n0.754694 0.728877 0.474183 O\n0.754694 0.280512 0.025817 O\n",
"nsites": 12,
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"elements": [
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"V",
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],
"chemical_system": "Mn-O-V",
"density": 3.839687571315276,
"density_atomic": 0.0816701000133031,
"volume": 146.93259831989113,
"volume_molar": 7.373739910957699,
"formula_full": "Mn2 V2 O8",
"formula_reduced": "MnVO4",
"formula_anonymous": "ABC4",
"energy": -101.55114115,
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"energy_uncorrected": -89.31914115,
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"updated_at": "2021-11-28T01:34:59.528000Z",
"spacegroup": 74
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{
"id": "mp-1351940",
"created_at": "2022-09-04T14:40:52.828921Z",
"structure_string": "Ca3 Cu6 As8 O32\n1.0\n5.032979 0.000000 0.000000\n0.155196 9.486265 0.000000\n0.084801 1.608339 14.857724\nCa Cu As O\n3 6 8 32\ndirect\n0.957414 0.044965 0.264171 Ca\n0.989936 0.996468 0.993078 Ca\n0.494654 0.503368 0.503284 Ca\n0.966957 0.661359 0.117824 Cu\n0.021217 0.332394 0.880274 Cu\n0.481595 0.826147 0.383607 Cu\n0.518579 0.169529 0.620332 Cu\n0.499007 0.500018 0.999581 Cu\n0.999595 0.000050 0.502530 Cu\n0.501216 0.118970 0.839125 As\n0.992362 0.655651 0.904125 As\n0.495404 0.844880 0.596143 As\n0.507758 0.154946 0.407863 As\n0.495350 0.880168 0.159033 As\n0.005007 0.343751 0.090988 As\n0.997044 0.623663 0.337727 As\n0.996888 0.379572 0.662119 As\n0.941068 0.424403 0.770415 O\n0.417307 0.753564 0.502520 O\n0.904050 0.763229 0.815373 O\n0.879720 0.210938 0.646803 O\n0.097554 0.238703 0.181714 O\n0.552371 0.920145 0.270290 O\n0.405341 0.737210 0.684807 O\n0.180178 0.097370 0.401975 O\n0.141867 0.491457 0.406118 O\n0.056648 0.577756 0.229965 O\n0.611627 0.711024 0.146245 O\n0.822730 0.901852 0.598084 O\n0.811382 0.492588 0.929354 O\n0.860804 0.515413 0.594257 O\n0.161062 0.889025 0.140424 O\n0.665923 0.634768 0.365890 O\n0.312907 0.009455 0.571066 O\n0.623839 0.231600 0.310493 O\n0.666743 0.015302 0.103556 O\n0.677434 0.403324 0.097407 O\n0.328573 0.362445 0.634530 O\n0.829506 0.135336 0.865390 O\n0.576327 0.249535 0.497602 O\n0.919540 0.745173 0.999344 O\n0.191960 0.503921 0.073896 O\n0.444853 0.075705 0.730255 O\n0.108891 0.796784 0.349287 O\n0.368732 0.984368 0.907811 O\n0.086739 0.251034 0.999872 O\n0.322369 0.596607 0.902578 O\n0.701842 0.990951 0.426032 O\n0.378375 0.289140 0.852028 O\n",
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"elements": [
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"As",
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],
"chemical_system": "As-Ca-Cu-O",
"density": 3.775496575357454,
"density_atomic": 0.06907540224445097,
"volume": 709.369738110158,
"volume_molar": 8.718213089354505,
"formula_full": "Ca3 Cu6 As8 O32",
"formula_reduced": "Ca3Cu6(AsO4)8",
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"energy": -304.24678061,
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"updated_at": "2021-11-28T01:34:57.957000Z",
"spacegroup": 1
},
{
"id": "mp-1518409",
"created_at": "2022-09-04T14:40:52.887476Z",
"structure_string": "Ca1 Eu1 Hf1 Ga1 O6\n1.0\n0.000000 -3.995599 -3.995599\n3.995599 0.000000 -3.995599\n3.995599 -3.995599 -0.000000\nCa Eu Hf Ga O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Ga\n0.755161 0.244839 0.244839 O\n0.244839 0.755161 0.755161 O\n0.755161 0.244839 0.755161 O\n0.244839 0.755161 0.244839 O\n0.755161 0.755161 0.244839 O\n0.244839 0.244839 0.755161 O\n",
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],
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"density": 6.979781920241338,
"density_atomic": 0.07838343958136465,
"volume": 127.5779686807398,
"volume_molar": 7.682924852702866,
"formula_full": "Ca1 Eu1 Hf1 Ga1 O6",
"formula_reduced": "CaEuHfGaO6",
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"energy": -86.18107502,
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"spacegroup": 216
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{
"id": "mp-1046566",
"created_at": "2022-09-04T14:40:52.956051Z",
"structure_string": "Sr4 Al2 Cr4 Ga2 O14\n1.0\n-5.470140 0.000000 0.000000\n-0.007582 -5.878490 0.000000\n2.619920 1.811755 11.056104\nSr Al Cr Ga O\n4 2 4 2 14\ndirect\n0.143115 0.218924 0.298208 Sr\n0.825898 0.786682 0.696812 Sr\n0.655819 0.663808 0.295992 Sr\n0.328070 0.344707 0.691812 Sr\n0.516185 0.406056 0.991637 Al\n0.976870 0.933637 0.000770 Al\n0.426215 0.874812 0.879281 Cr\n0.077414 0.628333 0.140217 Cr\n0.938737 0.376720 0.877971 Cr\n0.571206 0.126031 0.145496 Cr\n0.213451 0.824789 0.498840 Ga\n0.714675 0.181390 0.499344 Ga\n0.819250 0.351841 0.101945 O\n0.868994 0.890836 0.498468 O\n0.370920 0.431471 0.120100 O\n0.841759 0.357893 0.649068 O\n0.764140 0.058888 0.885676 O\n0.276000 0.203170 0.886945 O\n0.368452 0.114982 0.495660 O\n0.100073 0.711171 0.896620 O\n0.604918 0.555275 0.883406 O\n0.342857 0.747130 0.649543 O\n0.203835 0.645517 0.350253 O\n0.709708 0.266336 0.350648 O\n0.791841 0.856278 0.109335 O\n0.252040 0.944882 0.128950 O\n",
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{
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"structure_string": "Nd6 Cd1 Si2 S14\n1.0\n5.141047 -8.904554 0.000000\n5.141047 8.904554 0.000000\n0.000000 0.000000 5.720197\nNd Cd Si S\n6 1 2 14\ndirect\n0.764830 0.122122 0.772235 Nd\n0.357292 0.235170 0.772235 Nd\n0.877878 0.642708 0.772235 Nd\n0.236217 0.877706 0.267951 Nd\n0.641490 0.763783 0.267951 Nd\n0.122294 0.358510 0.267951 Nd\n0.000000 0.000000 0.517034 Cd\n0.666667 0.333333 0.186732 Si\n0.333333 0.666667 0.681042 Si\n0.830569 0.087996 0.286447 S\n0.257427 0.169431 0.286447 S\n0.912004 0.742573 0.286447 S\n0.169739 0.914866 0.776310 S\n0.745127 0.830261 0.776310 S\n0.085134 0.254873 0.776310 S\n0.666667 0.333333 0.554520 S\n0.333333 0.666667 0.049676 S\n0.885245 0.408554 0.040186 S\n0.523309 0.114755 0.040186 S\n0.591446 0.476691 0.040186 S\n0.114624 0.591787 0.536537 S\n0.477162 0.885376 0.536537 S\n0.408213 0.522838 0.536537 S\n",
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"formula_full": "Nd6 Cd1 Si2 S14",
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{
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"structure_string": "Ca2 Sn2 S6\n1.0\n5.800121 -3.539457 0.000000\n5.800121 3.539457 0.000000\n3.640208 0.000000 5.737425\nCa Sn S\n2 2 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.859809 0.640191 0.250000 S\n0.250000 0.859809 0.640191 S\n0.640191 0.250000 0.859809 S\n0.750000 0.140191 0.359809 S\n0.359809 0.750000 0.140191 S\n0.140191 0.359809 0.750000 S\n",
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{
"id": "mp-1174460",
"created_at": "2022-09-04T14:40:53.441520Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.903856 0.000000 0.000000\n-1.264873 9.682921 0.000000\n-0.358492 -4.085411 8.908874\nLi Mn Co O\n8 2 4 14\ndirect\n0.859225 0.727411 0.939201 Li\n0.140775 0.272589 0.060799 Li\n0.439580 0.859166 0.207526 Li\n0.710480 0.426954 0.356283 Li\n0.000000 0.000000 0.500000 Li\n0.289520 0.573046 0.643717 Li\n0.560420 0.140834 0.792474 Li\n0.500000 0.000000 0.000000 Li\n0.928652 0.866528 0.724512 Mn\n0.071348 0.133472 0.275488 Mn\n0.215425 0.428757 0.856811 Co\n0.784575 0.571243 0.143189 Co\n0.347405 0.712806 0.428859 Co\n0.652595 0.287194 0.571141 Co\n0.404942 0.793353 0.808293 O\n0.664826 0.363845 0.960208 O\n0.970844 0.944381 0.123626 O\n0.236253 0.506758 0.245949 O\n0.558244 0.081176 0.384660 O\n0.805235 0.656428 0.538030 O\n0.098913 0.221796 0.671159 O\n0.335174 0.636155 0.039792 O\n0.595058 0.206647 0.191707 O\n0.901087 0.778204 0.328841 O\n0.194765 0.343572 0.461970 O\n0.441756 0.918824 0.615340 O\n0.763747 0.493242 0.754051 O\n0.029156 0.055619 0.876374 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.143946064795704,
"density_atomic": 0.11177733472206319,
"volume": 250.49801079639818,
"volume_molar": 5.38762243255682,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -183.35392707,
"energy_per_atom": -6.548354538214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.84792707,
"band_gap": 1.0945999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0012044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.306000Z",
"spacegroup": 2
},
{
"id": "mp-1182227",
"created_at": "2022-09-04T14:40:52.833631Z",
"structure_string": "Ba1 Ga1 Cu3 Se4\n1.0\n6.229566 0.000000 0.000000\n0.000000 6.229566 0.000000\n0.000000 0.000000 6.229566\nBa Ga Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.219991 0.219991 0.219991 Se\n0.780009 0.780009 0.219991 Se\n0.219991 0.780009 0.780009 Se\n0.780009 0.219991 0.780009 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
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"Ga",
"Cu",
"Se"
],
"chemical_system": "Ba-Cu-Ga-Se",
"density": 4.901023032796166,
"density_atomic": 0.03722795114351534,
"volume": 241.75383612449193,
"volume_molar": 16.176395893462924,
"formula_full": "Ba1 Ga1 Cu3 Se4",
"formula_reduced": "BaGaCu3Se4",
"formula_anonymous": "ABC3D4",
"energy": -37.5438264,
"energy_per_atom": -4.171536266666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.6558264,
"band_gap": 1.3948999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004609,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.252000Z",
"spacegroup": 215
},
{
"id": "mp-1247927",
"created_at": "2022-09-04T14:40:52.841088Z",
"structure_string": "Al4 Se6\n1.0\n8.451625 0.000003 8.451625\n4.225812 3.450363 4.225812\n-1.896315 0.000001 7.530731\nAl Se\n4 6\ndirect\n0.045296 0.335762 0.837488 Al\n0.157374 0.666667 0.527878 Al\n0.402824 0.309138 0.837488 Al\n0.714392 0.355098 0.837488 Al\n0.008749 0.666667 0.973752 Se\n0.137549 0.377884 0.493350 Se\n0.336065 0.666667 0.991804 Se\n0.520335 0.283879 0.493350 Se\n0.661983 0.666667 0.014052 Se\n0.848766 0.338235 0.493350 Se\n",
"nsites": 10,
"nelements": 2,
"elements": [
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"Se"
],
"chemical_system": "Al-Se",
"density": 3.5136409463623504,
"density_atomic": 0.0363763864866817,
"volume": 274.903610991192,
"volume_molar": 16.555082408212414,
"formula_full": "Al4 Se6",
"formula_reduced": "Al2Se3",
"formula_anonymous": "A2B3",
"energy": -46.38886535,
"energy_per_atom": -4.638886535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -43.55686535,
"band_gap": 0.9578000000000002,
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"total_magnetization": 0.0005721,
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"updated_at": "2021-11-28T01:35:10.057000Z",
"spacegroup": 146
}
]
}