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{
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"results": [
{
"id": "mp-770937",
"created_at": "2022-09-04T14:41:14.855923Z",
"structure_string": "Na6 Co2 P2 C2 O14\n1.0\n8.997214 -0.067866 -0.000144\n0.024024 5.297501 0.000235\n-0.000164 0.000417 6.622779\nNa Co P C O\n6 2 2 2 14\ndirect\n0.005776 0.005987 0.486027 Na\n0.168374 0.438595 0.218710 Na\n0.489182 0.488925 0.491148 Na\n0.510784 0.510956 0.991196 Na\n0.831657 0.561444 0.718755 Na\n0.994219 0.994010 0.986027 Na\n0.293226 0.030448 0.748734 Co\n0.706683 0.969318 0.248844 Co\n0.347692 0.981588 0.237898 P\n0.652305 0.018453 0.737872 P\n0.154530 0.499799 0.737163 C\n0.845501 0.500213 0.237096 C\n0.048520 0.332400 0.742986 O\n0.120354 0.740465 0.731771 O\n0.251455 0.066980 0.051229 O\n0.258699 0.079640 0.424584 O\n0.291960 0.429839 0.737968 O\n0.366443 0.693587 0.238648 O\n0.501203 0.118999 0.227827 O\n0.498777 0.881097 0.727598 O\n0.633587 0.306453 0.738680 O\n0.708075 0.570235 0.237872 O\n0.741218 0.920299 0.924605 O\n0.748611 0.933110 0.551262 O\n0.879651 0.259552 0.231751 O\n0.951514 0.667607 0.242948 O\n",
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"volume_molar": 7.311588979070915,
"formula_full": "Na6 Co2 P2 C2 O14",
"formula_reduced": "Na3CoPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -178.32534952,
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"updated_at": "2021-11-28T01:35:17.980000Z",
"spacegroup": 4
},
{
"id": "mp-4423",
"created_at": "2022-09-04T14:46:05.449441Z",
"structure_string": "La4 Ti4 O14\n1.0\n0.000000 5.243510 5.243510\n5.243510 0.000000 5.243510\n5.243510 5.243510 0.000000\nLa Ti O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 La\n0.125000 0.625000 0.125000 La\n0.625000 0.125000 0.125000 La\n0.125000 0.125000 0.125000 La\n0.625000 0.625000 0.125000 Ti\n0.625000 0.125000 0.625000 Ti\n0.125000 0.625000 0.625000 Ti\n0.625000 0.625000 0.625000 Ti\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.552161 0.947839 0.552161 O\n0.302161 0.697839 0.302161 O\n0.552161 0.552161 0.947839 O\n0.947839 0.552161 0.552161 O\n0.552161 0.947839 0.947839 O\n0.947839 0.947839 0.552161 O\n0.947839 0.552161 0.947839 O\n0.697839 0.302161 0.302161 O\n0.302161 0.697839 0.697839 O\n0.697839 0.302161 0.697839 O\n0.302161 0.302161 0.697839 O\n0.697839 0.697839 0.302161 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"La",
"Ti",
"O"
],
"chemical_system": "La-O-Ti",
"density": 5.5925319201066985,
"density_atomic": 0.07630032421840811,
"volume": 288.334292486431,
"volume_molar": 7.8926804331286275,
"formula_full": "La4 Ti4 O14",
"formula_reduced": "La2Ti2O7",
"formula_anonymous": "A2B2C7",
"energy": -202.73766536,
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"updated_at": "2021-11-28T01:37:17.174000Z",
"spacegroup": 227
},
{
"id": "mp-777774",
"created_at": "2022-09-04T14:42:58.337788Z",
"structure_string": "Li6 Mn1 Fe5 B6 O18\n1.0\n3.136595 8.253557 0.000000\n-3.136595 8.253557 0.000000\n0.000000 4.111045 7.149147\nLi Mn Fe B O\n6 1 5 6 18\ndirect\n0.242709 0.741109 0.301950 Li\n0.741109 0.242709 0.301950 Li\n0.401770 0.900209 0.715150 Li\n0.900209 0.401770 0.715150 Li\n0.107096 0.607071 0.984119 Li\n0.607071 0.107096 0.984119 Li\n0.006373 0.006373 0.627420 Mn\n0.179613 0.179613 0.007918 Fe\n0.680121 0.680121 0.007368 Fe\n0.503810 0.503810 0.632525 Fe\n0.816399 0.816399 0.359487 Fe\n0.316126 0.316126 0.359861 Fe\n0.580821 0.084675 0.666622 B\n0.084675 0.580821 0.666622 B\n0.419082 0.915982 0.332192 B\n0.915982 0.419082 0.332192 B\n0.999017 0.999017 0.002464 B\n0.499920 0.499920 0.000134 B\n0.457399 0.457399 0.194268 O\n0.958008 0.958008 0.196811 O\n0.039943 0.539415 0.558263 O\n0.539415 0.039943 0.558263 O\n0.096276 0.096276 0.891093 O\n0.597001 0.597001 0.891010 O\n0.675871 0.183653 0.580638 O\n0.183653 0.675871 0.580638 O\n0.029048 0.528464 0.861109 O\n0.528464 0.029048 0.861109 O\n0.377915 0.876754 0.218154 O\n0.876754 0.377915 0.218154 O\n0.445346 0.445346 0.914393 O\n0.943063 0.943063 0.920517 O\n0.513949 0.014694 0.252998 O\n0.014694 0.513949 0.252998 O\n0.364134 0.857183 0.526172 O\n0.857183 0.364134 0.526172 O\n",
"nsites": 36,
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"elements": [
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"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2688329990335268,
"density_atomic": 0.09725650915188856,
"volume": 370.1551733033895,
"volume_molar": 6.192018212986683,
"formula_full": "Li6 Mn1 Fe5 B6 O18",
"formula_reduced": "Li6MnFe5(BO3)6",
"formula_anonymous": "AB5C6D6E18",
"energy": -277.19284002,
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"updated_at": "2021-11-28T01:36:04.297000Z",
"spacegroup": 8
},
{
"id": "mp-541097",
"created_at": "2022-09-04T14:41:00.356426Z",
"structure_string": "Zr6 Pb2 O8 F12\n1.0\n0.000000 5.544379 5.544379\n5.544379 0.000000 5.544379\n5.544379 5.544379 0.000000\nZr Pb O F\n6 2 8 12\ndirect\n0.222884 0.222884 0.777116 Zr\n0.222884 0.777116 0.777116 Zr\n0.777116 0.222884 0.222884 Zr\n0.222884 0.777116 0.222884 Zr\n0.777116 0.222884 0.777116 Zr\n0.777116 0.777116 0.222884 Zr\n0.750000 0.750000 0.750000 Pb\n0.250000 0.250000 0.250000 Pb\n0.884229 0.347312 0.884229 O\n0.115771 0.115771 0.652688 O\n0.652688 0.115771 0.115771 O\n0.115771 0.115771 0.115771 O\n0.347312 0.884229 0.884229 O\n0.884229 0.884229 0.884229 O\n0.884229 0.884229 0.347312 O\n0.115771 0.652688 0.115771 O\n0.171975 0.828025 0.500000 F\n0.500000 0.828025 0.171975 F\n0.171975 0.500000 0.500000 F\n0.500000 0.500000 0.828025 F\n0.500000 0.500000 0.171975 F\n0.500000 0.828025 0.500000 F\n0.171975 0.500000 0.828025 F\n0.828025 0.500000 0.500000 F\n0.500000 0.171975 0.500000 F\n0.828025 0.500000 0.171975 F\n0.500000 0.171975 0.828025 F\n0.828025 0.171975 0.500000 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Pb",
"O",
"F"
],
"chemical_system": "F-O-Pb-Zr",
"density": 6.419238656334745,
"density_atomic": 0.08214276281188022,
"volume": 340.86995666464713,
"volume_molar": 7.331310213891446,
"formula_full": "Zr6 Pb2 O8 F12",
"formula_reduced": "Zr3Pb(O2F3)2",
"formula_anonymous": "AB3C4D6",
"energy": -223.84006603,
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"updated_at": "2021-11-28T01:35:00.536000Z",
"spacegroup": 225
},
{
"id": "mp-1198533",
"created_at": "2022-09-04T14:47:18.417119Z",
"structure_string": "Co4 H48 C4 N20 O24\n1.0\n7.979704 0.000000 0.000000\n0.000000 6.982739 0.000000\n-1.751198 0.000000 17.862726\nCo H C N O\n4 48 4 20 24\ndirect\n0.737681 0.608181 0.414776 Co\n0.262319 0.108181 0.085224 Co\n0.262319 0.391819 0.585224 Co\n0.737681 0.891819 0.914776 Co\n0.711574 0.381288 0.304332 H\n0.288426 0.881288 0.195668 H\n0.288426 0.618712 0.695668 H\n0.711574 0.118712 0.804332 H\n0.649398 0.594429 0.274307 H\n0.350602 0.094429 0.225693 H\n0.350602 0.405571 0.725693 H\n0.649398 0.905571 0.774307 H\n0.852426 0.545936 0.289572 H\n0.147574 0.045936 0.210428 H\n0.147574 0.454064 0.710428 H\n0.852426 0.954064 0.789572 H\n0.461594 0.771529 0.422442 H\n0.538406 0.271529 0.077558 H\n0.538406 0.228471 0.577558 H\n0.461594 0.728471 0.922442 H\n0.600234 0.934317 0.402036 H\n0.399766 0.434317 0.097964 H\n0.399766 0.065683 0.597964 H\n0.600234 0.565683 0.902036 H\n0.506753 0.790387 0.336118 H\n0.493247 0.290387 0.163882 H\n0.493247 0.209613 0.663882 H\n0.506753 0.709613 0.836118 H\n0.907198 0.914163 0.430601 H\n0.092802 0.414163 0.069399 H\n0.092802 0.085837 0.569399 H\n0.907198 0.585837 0.930601 H\n0.032019 0.728113 0.418007 H\n0.967981 0.228113 0.081993 H\n0.967981 0.271887 0.581993 H\n0.032019 0.771887 0.918007 H\n0.921143 0.828333 0.345330 H\n0.078857 0.328333 0.154670 H\n0.078857 0.171667 0.654670 H\n0.921143 0.671667 0.845330 H\n0.747460 0.835487 0.524517 H\n0.252540 0.335487 0.975483 H\n0.252540 0.164513 0.475483 H\n0.747460 0.664513 0.024517 H\n0.638788 0.641766 0.542857 H\n0.361212 0.141766 0.957143 H\n0.361212 0.358234 0.457143 H\n0.638788 0.858234 0.042857 H\n0.850556 0.635315 0.549280 H\n0.149444 0.135315 0.950720 H\n0.149444 0.364685 0.450720 H\n0.850556 0.864685 0.049280 H\n0.730943 0.286727 0.453192 C\n0.269057 0.786727 0.046808 C\n0.269057 0.713273 0.546808 C\n0.730943 0.213273 0.953192 C\n0.737571 0.524395 0.309275 N\n0.262429 0.024395 0.190725 N\n0.262429 0.475605 0.690725 N\n0.737571 0.975605 0.809275 N\n0.558179 0.797221 0.390297 N\n0.441821 0.297221 0.109703 N\n0.441821 0.202779 0.609703 N\n0.558179 0.702779 0.890297 N\n0.919118 0.790650 0.400642 N\n0.080882 0.290650 0.099358 N\n0.080882 0.209350 0.599358 N\n0.919118 0.709350 0.900642 N\n0.744236 0.689212 0.519881 N\n0.255764 0.189212 0.980119 N\n0.255764 0.310788 0.480119 N\n0.744236 0.810788 0.019881 N\n0.768759 0.022686 0.216503 N\n0.231241 0.522686 0.283497 N\n0.231241 0.977314 0.783497 N\n0.768759 0.477314 0.716503 N\n0.595954 0.392906 0.434361 O\n0.404046 0.892906 0.065639 O\n0.404046 0.607094 0.565639 O\n0.595954 0.107094 0.934361 O\n0.870130 0.383776 0.445555 O\n0.129870 0.883776 0.054445 O\n0.129870 0.616224 0.554445 O\n0.870130 0.116224 0.945555 O\n0.726535 0.116847 0.475692 O\n0.273465 0.616847 0.024308 O\n0.273465 0.883153 0.524308 O\n0.726535 0.383153 0.975692 O\n0.651950 0.061138 0.258195 O\n0.348050 0.561138 0.241805 O\n0.348050 0.938862 0.741805 O\n0.651950 0.438862 0.758195 O\n0.872317 0.888171 0.234571 O\n0.127683 0.388171 0.265429 O\n0.127683 0.111829 0.765429 O\n0.872317 0.611829 0.734571 O\n0.780927 0.118135 0.157546 O\n0.219073 0.618135 0.342454 O\n0.219073 0.881865 0.842454 O\n0.780927 0.381865 0.657546 O\n",
"nsites": 100,
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"elements": [
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"H",
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"N",
"O"
],
"chemical_system": "C-Co-H-N-O",
"density": 1.662143704036882,
"density_atomic": 0.1004707564810787,
"volume": 995.3144925193496,
"volume_molar": 5.993923974419491,
"formula_full": "Co4 H48 C4 N20 O24",
"formula_reduced": "CoH12CN5O6",
"formula_anonymous": "ABC5D6E12",
"energy": -596.83454253,
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"updated_at": "2021-11-28T01:38:02.365000Z",
"spacegroup": 14
},
{
"id": "mp-1214949",
"created_at": "2022-09-04T14:48:00.362512Z",
"structure_string": "Ba8 V12 In4 O44\n1.0\n0.000000 -7.706743 0.000000\n-11.912854 0.000000 2.984653\n-0.115571 0.000000 -11.600709\nBa V In O\n8 12 4 44\ndirect\n0.274357 0.775577 0.943736 Ba\n0.725643 0.224423 0.056264 Ba\n0.774357 0.224423 0.556264 Ba\n0.225643 0.775577 0.443736 Ba\n0.747166 0.557575 0.890136 Ba\n0.252834 0.442425 0.109864 Ba\n0.247166 0.442425 0.609864 Ba\n0.752834 0.557575 0.390136 Ba\n0.763451 0.906193 0.974527 V\n0.236549 0.093807 0.025473 V\n0.263451 0.093807 0.525473 V\n0.736549 0.906193 0.474527 V\n0.518598 0.686992 0.671869 V\n0.481402 0.313008 0.328131 V\n0.018598 0.313008 0.828131 V\n0.981402 0.686992 0.171869 V\n0.982392 0.690636 0.673640 V\n0.017608 0.309364 0.326360 V\n0.482392 0.309364 0.826360 V\n0.517608 0.690636 0.173640 V\n0.491845 0.998655 0.748207 In\n0.508155 0.001345 0.251793 In\n0.991845 0.001345 0.751793 In\n0.008155 0.998655 0.248207 In\n0.447967 0.825567 0.714621 O\n0.552033 0.174433 0.285379 O\n0.947967 0.174433 0.785379 O\n0.052033 0.825567 0.214621 O\n0.548219 0.169765 0.799755 O\n0.451781 0.830235 0.200245 O\n0.048219 0.830235 0.700245 O\n0.951781 0.169765 0.299755 O\n0.750785 0.665623 0.666917 O\n0.249215 0.334377 0.333083 O\n0.250785 0.334377 0.833083 O\n0.749215 0.665623 0.166917 O\n0.944723 0.375208 0.965504 O\n0.055277 0.624792 0.034496 O\n0.444723 0.624792 0.534496 O\n0.555277 0.375208 0.465504 O\n0.938142 0.387712 0.733256 O\n0.061858 0.612288 0.266744 O\n0.438142 0.612288 0.766744 O\n0.561858 0.387712 0.233256 O\n0.775163 0.991303 0.621739 O\n0.224837 0.008697 0.378261 O\n0.275163 0.008697 0.878261 O\n0.724837 0.991303 0.121739 O\n0.972625 0.867839 0.970323 O\n0.027375 0.132161 0.029677 O\n0.472625 0.132161 0.529677 O\n0.527375 0.867839 0.470323 O\n0.638172 0.788456 0.946025 O\n0.361828 0.211544 0.053975 O\n0.138172 0.211544 0.553975 O\n0.861828 0.788456 0.446025 O\n0.735181 0.986065 0.861193 O\n0.264819 0.013935 0.138807 O\n0.235181 0.013935 0.638807 O\n0.764819 0.986065 0.361193 O\n0.558618 0.370390 0.719693 O\n0.441382 0.629610 0.280307 O\n0.058618 0.629610 0.780307 O\n0.941382 0.370390 0.219693 O\n0.565328 0.383046 0.957500 O\n0.434672 0.616954 0.042500 O\n0.065328 0.616954 0.542500 O\n0.934672 0.383046 0.457500 O\n",
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"formula_full": "Ba8 V12 In4 O44",
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"energy": -533.1525347,
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"updated_at": "2021-11-28T01:38:31.492000Z",
"spacegroup": 14
},
{
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