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{
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{
"id": "mp-1343817",
"created_at": "2022-09-04T14:45:06.768237Z",
"structure_string": "Ca2 Fe2 Re2 O12\n1.0\n5.514841 0.000000 0.000000\n0.000000 5.337933 0.000000\n0.000000 5.329545 7.646961\nCa Fe Re O\n2 2 2 12\ndirect\n0.311416 0.232190 0.752746 Ca\n0.688584 0.232190 0.252746 Ca\n0.756243 0.987124 0.001284 Fe\n0.243757 0.987124 0.501284 Fe\n0.237267 0.494114 0.002180 Re\n0.762733 0.494114 0.502180 Re\n0.768741 0.658643 0.258545 O\n0.260164 0.326860 0.241806 O\n0.739836 0.326860 0.741806 O\n0.231259 0.658643 0.758545 O\n0.455412 0.193182 0.031730 O\n0.946877 0.832607 0.455500 O\n0.053123 0.832607 0.955500 O\n0.544588 0.193182 0.531730 O\n0.521151 0.744846 0.965297 O\n0.040469 0.263880 0.543317 O\n0.478849 0.744846 0.465297 O\n0.959531 0.263880 0.043317 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 5.578547094513931,
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"volume": 225.11010436043568,
"volume_molar": 7.531359638649075,
"formula_full": "Ca2 Fe2 Re2 O12",
"formula_reduced": "CaFeReO6",
"formula_anonymous": "ABCD6",
"energy": -145.84184738,
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"spacegroup": 7
},
{
"id": "mp-754714",
"created_at": "2022-09-04T14:42:58.379804Z",
"structure_string": "Li4 Mn2 F8\n1.0\n5.532015 0.000000 0.000000\n0.000000 5.838663 0.000000\n0.000000 2.783450 5.499336\nLi Mn F\n4 2 8\ndirect\n0.715158 0.438123 0.457571 Li\n0.215158 0.061877 0.542429 Li\n0.784842 0.938123 0.457571 Li\n0.284842 0.561877 0.542429 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.888264 0.133690 0.619334 F\n0.785724 0.661413 0.129788 F\n0.388264 0.366310 0.380666 F\n0.285724 0.838587 0.870212 F\n0.714276 0.161413 0.129788 F\n0.611736 0.633690 0.619334 F\n0.214276 0.338587 0.870212 F\n0.111736 0.866310 0.380666 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.7075819066738074,
"density_atomic": 0.07881720364084031,
"volume": 177.62619521235703,
"volume_molar": 7.640642501657516,
"formula_full": "Li4 Mn2 F8",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy": -83.874009,
"energy_per_atom": -5.991000642857143,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.603000Z",
"spacegroup": 14
},
{
"id": "mp-1191873",
"created_at": "2022-09-04T14:46:23.625355Z",
"structure_string": "Sm6 Mn2 Ga2 S14\n1.0\n4.987305 -8.638265 0.000000\n4.987305 8.638265 0.000000\n0.000000 0.000000 6.066393\nSm Mn Ga S\n6 2 2 14\ndirect\n0.765805 0.140988 0.245445 Sm\n0.375183 0.234195 0.245445 Sm\n0.859012 0.624817 0.245445 Sm\n0.234195 0.859012 0.745445 Sm\n0.624817 0.765805 0.745445 Sm\n0.140988 0.375183 0.745445 Sm\n0.000000 0.000000 0.022858 Mn\n0.000000 0.000000 0.522858 Mn\n0.666667 0.333333 0.668859 Ga\n0.333333 0.666667 0.168859 Ga\n0.852216 0.093664 0.796540 S\n0.241448 0.147784 0.796540 S\n0.906336 0.758552 0.796540 S\n0.147784 0.906336 0.296540 S\n0.758552 0.852216 0.296540 S\n0.093664 0.241448 0.296540 S\n0.905202 0.420309 0.509754 S\n0.515107 0.094798 0.509754 S\n0.579691 0.484893 0.509754 S\n0.094798 0.579691 0.009754 S\n0.484893 0.905202 0.009754 S\n0.420309 0.515107 0.009754 S\n0.666667 0.333333 0.040068 S\n0.333333 0.666667 0.540068 S\n",
"nsites": 24,
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"elements": [
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"Mn",
"Ga",
"S"
],
"chemical_system": "Ga-Mn-S-Sm",
"density": 5.084198577074129,
"density_atomic": 0.04591538738761893,
"volume": 522.7005883102184,
"volume_molar": 13.115735492245609,
"formula_full": "Sm6 Mn2 Ga2 S14",
"formula_reduced": "Sm3MnGaS7",
"formula_anonymous": "ABC3D7",
"energy": -154.41843946,
"energy_per_atom": -6.434101644166667,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.009000Z",
"spacegroup": 173
},
{
"id": "mp-1225102",
"created_at": "2022-09-04T14:41:51.075780Z",
"structure_string": "Fe2 Mo4 H14 O22\n1.0\n-0.159366 -5.835538 0.417195\n-10.377499 -0.037714 -2.886058\n0.300802 0.626423 -8.393789\nFe Mo H O\n2 4 14 22\ndirect\n0.499864 0.005271 0.479240 Fe\n0.999158 0.505371 0.978980 Fe\n0.021982 0.108320 0.673315 Mo\n0.521719 0.608308 0.173183 Mo\n0.980505 0.891818 0.313996 Mo\n0.480247 0.391880 0.813822 Mo\n0.836132 0.276799 0.069870 H\n0.336294 0.776722 0.570007 H\n0.101222 0.248878 0.063498 H\n0.601455 0.748735 0.563898 H\n0.666849 0.232053 0.408926 H\n0.166673 0.732123 0.908723 H\n0.436312 0.249350 0.471106 H\n0.936435 0.749457 0.971232 H\n0.328681 0.046086 0.974633 H\n0.828563 0.546034 0.474442 H\n0.548079 0.001367 0.133059 H\n0.048069 0.501425 0.632830 H\n0.962193 0.396733 0.520171 H\n0.462176 0.896727 0.020315 H\n0.994941 0.308442 0.091522 O\n0.495114 0.808352 0.591754 O\n0.504649 0.205135 0.396408 O\n0.004451 0.705274 0.896373 O\n0.094521 0.122409 0.881097 O\n0.594313 0.622281 0.380998 O\n0.438235 0.324717 0.641126 O\n0.938401 0.824766 0.141204 O\n0.981222 0.493643 0.517405 O\n0.481268 0.993630 0.017626 O\n0.774289 0.011607 0.650329 O\n0.274044 0.511645 0.150048 O\n0.268585 0.033028 0.620645 O\n0.768391 0.533052 0.120509 O\n0.729940 0.492003 0.805797 O\n0.230206 0.991898 0.306075 O\n0.206032 0.482046 0.816702 O\n0.706268 0.981956 0.316933 O\n0.941367 0.259134 0.530828 O\n0.441343 0.759185 0.030807 O\n0.545817 0.269237 0.994230 O\n0.045992 0.769102 0.494338 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
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"Mo",
"H",
"O"
],
"chemical_system": "Fe-H-Mo-O",
"density": 2.8033309254095444,
"density_atomic": 0.08229910315050591,
"volume": 510.333629312968,
"volume_molar": 7.317383214962752,
"formula_full": "Fe2 Mo4 H14 O22",
"formula_reduced": "FeMo2H7O11",
"formula_anonymous": "AB2C7D11",
"energy": -281.39032759,
"energy_per_atom": -6.69976970452381,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -248.95632759,
"band_gap": 2.5715,
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"updated_at": "2021-11-28T01:35:37.105000Z",
"spacegroup": 1
},
{
"id": "mp-753462",
"created_at": "2022-09-04T14:43:16.561182Z",
"structure_string": "Li4 Mn3 O3 F9\n1.0\n5.665710 0.000000 0.000000\n-0.711600 5.814313 0.000000\n-1.033888 -1.054987 6.093595\nLi Mn O F\n4 3 3 9\ndirect\n0.884643 0.680225 0.439066 Li\n0.682981 0.391540 0.859950 Li\n0.397553 0.856987 0.676842 Li\n0.137917 0.340313 0.599811 Li\n0.592613 0.150257 0.329277 Mn\n0.352019 0.618942 0.148394 Mn\n0.996557 0.000626 0.006111 Mn\n0.895619 0.098891 0.260515 O\n0.567047 0.401381 0.190028 O\n0.322252 0.950536 0.124728 O\n0.904131 0.690225 0.029483 F\n0.808123 0.381674 0.577062 F\n0.612848 0.842381 0.433093 F\n0.381842 0.178307 0.536673 F\n0.690963 0.041196 0.860498 F\n0.196628 0.591689 0.399602 F\n0.410684 0.588428 0.846007 F\n0.068192 0.893468 0.718986 F\n0.097391 0.302933 0.963875 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.4045364907075646,
"density_atomic": 0.09465144882685834,
"volume": 200.7364941106802,
"volume_molar": 6.362439069491723,
"formula_full": "Li4 Mn3 O3 F9",
"formula_reduced": "Li4Mn3(OF3)3",
"formula_anonymous": "A3B3C4D9",
"energy": -116.86037328,
"energy_per_atom": -6.150545962105263,
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"updated_at": "2021-11-28T01:36:06.896000Z",
"spacegroup": 1
},
{
"id": "mp-766022",
"created_at": "2022-09-04T14:41:52.308477Z",
"structure_string": "Li4 Fe1 Ni3 P4 O16\n1.0\n5.975814 0.000000 0.000000\n0.000000 4.731867 0.000000\n0.000000 0.005446 10.184026\nLi Fe Ni P O\n4 1 3 4 16\ndirect\n0.249997 0.000083 0.998878 Li\n0.750003 0.000083 0.998878 Li\n0.749201 0.499871 0.501453 Li\n0.250799 0.499871 0.501453 Li\n0.000000 0.976762 0.278126 Fe\n0.500000 0.019178 0.724841 Ni\n0.500000 0.479482 0.222443 Ni\n0.000000 0.520638 0.776332 Ni\n0.000000 0.085593 0.596506 P\n0.000000 0.415465 0.091616 P\n0.500000 0.583827 0.905369 P\n0.500000 0.915174 0.406778 P\n0.000000 0.204570 0.454613 O\n0.206611 0.225635 0.666909 O\n0.793389 0.225635 0.666909 O\n0.500000 0.239744 0.399370 O\n0.500000 0.259811 0.900221 O\n0.207753 0.278048 0.162434 O\n0.792247 0.278048 0.162434 O\n0.000000 0.296099 0.949761 O\n0.500000 0.701629 0.048201 O\n0.705846 0.725044 0.834583 O\n0.294154 0.725044 0.834583 O\n0.000000 0.738747 0.096454 O\n0.000000 0.761176 0.600838 O\n0.703971 0.772455 0.335436 O\n0.296029 0.772455 0.335436 O\n0.500000 0.799831 0.549150 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Ni",
"P",
"O"
],
"chemical_system": "Fe-Li-Ni-O-P",
"density": 3.6880027639276753,
"density_atomic": 0.09723193557679409,
"volume": 287.97122914297546,
"volume_molar": 6.1935831311757585,
"formula_full": "Li4 Fe1 Ni3 P4 O16",
"formula_reduced": "Li4FeNi3(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -201.20667285,
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"updated_at": "2021-11-28T01:35:37Z",
"spacegroup": 6
},
{
"id": "mp-821716",
"created_at": "2022-09-04T14:41:55.128564Z",
"structure_string": "Li6 Mo4 P10 O36\n1.0\n9.530382 0.000000 0.000000\n-1.222799 10.596550 0.000000\n-0.293857 -0.328938 6.618728\nLi Mo P O\n6 4 10 36\ndirect\n0.133721 0.011696 0.936489 Li\n0.595818 0.559982 0.255409 Li\n0.670601 0.130356 0.195329 Li\n0.329399 0.869644 0.804671 Li\n0.404182 0.440018 0.744591 Li\n0.866279 0.988304 0.063511 Li\n0.952860 0.330449 0.768221 Mo\n0.592506 0.771217 0.645750 Mo\n0.047140 0.669551 0.231779 Mo\n0.407494 0.228783 0.354250 Mo\n0.601179 0.780940 0.986094 P\n0.398821 0.219060 0.013906 P\n0.097431 0.167272 0.276101 P\n0.206966 0.512877 0.960880 P\n0.644320 0.276827 0.593447 P\n0.822879 0.830047 0.417927 P\n0.177121 0.169953 0.582073 P\n0.902569 0.832728 0.723899 P\n0.793034 0.487123 0.039120 P\n0.355680 0.723173 0.406553 P\n0.235773 0.211435 0.252260 O\n0.743818 0.397872 0.165364 O\n0.529862 0.721988 0.105507 O\n0.314534 0.411831 0.055131 O\n0.764227 0.788565 0.747740 O\n0.099319 0.084666 0.430475 O\n0.976415 0.645805 0.749241 O\n0.788645 0.309840 0.627076 O\n0.483950 0.213008 0.161167 O\n0.041343 0.986203 0.178362 O\n0.685466 0.588169 0.944869 O\n0.081381 0.325625 0.627597 O\n0.256182 0.602128 0.834636 O\n0.309853 0.034076 0.982992 O\n0.896119 0.664726 0.081263 O\n0.516050 0.786992 0.838833 O\n0.958657 0.013797 0.821638 O\n0.421653 0.541071 0.342993 O\n0.697857 0.726477 0.455252 O\n0.578347 0.458929 0.657007 O\n0.211355 0.690160 0.372924 O\n0.596096 0.078102 0.652447 O\n0.403904 0.921898 0.347553 O\n0.848556 0.334436 0.937114 O\n0.918619 0.674375 0.372403 O\n0.302143 0.273523 0.544748 O\n0.598283 0.261655 0.430861 O\n0.194878 0.001391 0.680012 O\n0.690147 0.965924 0.017008 O\n0.900681 0.915334 0.569525 O\n0.805122 0.998609 0.319988 O\n0.151444 0.665564 0.062886 O\n0.470138 0.278012 0.894493 O\n0.401717 0.738345 0.569139 O\n0.103881 0.335274 0.918737 O\n0.023585 0.354195 0.250759 O\n",
"nsites": 56,
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"elements": [
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"Mo",
"P",
"O"
],
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"density": 3.257188364183904,
"density_atomic": 0.08377967916310188,
"volume": 668.419843086048,
"volume_molar": 7.18806853900231,
"formula_full": "Li6 Mo4 P10 O36",
"formula_reduced": "Li3Mo2P5O18",
"formula_anonymous": "A2B3C5D18",
"energy": -260.05684632000003,
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"updated_at": "2021-11-28T01:35:37.741000Z",
"spacegroup": 2
},
{
"id": "mp-1218547",
"created_at": "2022-09-04T14:42:43.004936Z",
"structure_string": "Sr3 La3 Mn3 Ru1 O14\n1.0\n-3.962982 3.962982 0.000000\n-3.957672 -3.957672 0.000000\n-1.981491 1.981491 10.283308\nSr La Mn Ru O\n3 3 3 1 14\ndirect\n0.999048 0.500000 0.001904 Sr\n0.817513 0.500000 0.364974 Sr\n0.316138 0.000000 0.367723 Sr\n0.497687 0.000000 0.004627 La\n0.683005 0.000000 0.633990 La\n0.180637 0.500000 0.638727 La\n0.597647 0.500000 0.804707 Mn\n0.096781 0.000000 0.806438 Mn\n0.898672 0.000000 0.202656 Mn\n0.398935 0.500000 0.202130 Ru\n0.198109 0.000000 0.603782 O\n0.701431 0.500000 0.597139 O\n0.297244 0.500000 0.405512 O\n0.794604 0.000000 0.410792 O\n0.349575 0.244830 0.800252 O\n0.850173 0.755170 0.800252 O\n0.850173 0.244830 0.800252 O\n0.349575 0.755170 0.800252 O\n0.165261 0.248483 0.188344 O\n0.646395 0.751517 0.188344 O\n0.646395 0.248483 0.188344 O\n0.165261 0.751517 0.188344 O\n0.496934 0.500000 0.006132 O\n0.002808 0.000000 0.994383 O\n",
"nsites": 24,
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"elements": [
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"La",
"Mn",
"Ru",
"O"
],
"chemical_system": "La-Mn-O-Ru-Sr",
"density": 6.020143101534819,
"density_atomic": 0.07440232451474477,
"volume": 322.5705669349588,
"volume_molar": 8.094022329647181,
"formula_full": "Sr3 La3 Mn3 Ru1 O14",
"formula_reduced": "Sr3La3Mn3RuO14",
"formula_anonymous": "AB3C3D3E14",
"energy": -193.78757525,
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},
{
"id": "mp-757784",
"created_at": "2022-09-04T14:42:01.333343Z",
"structure_string": "Li16 V6 P16 O58\n1.0\n-9.868059 0.008559 0.023268\n-4.941369 8.545704 0.004344\n0.032493 0.011999 -13.796213\nLi V P O\n16 6 16 58\ndirect\n0.901192 0.766631 0.062837 Li\n0.763011 0.901342 0.562037 Li\n0.900438 0.335229 0.560991 Li\n0.663818 0.667234 0.880520 Li\n0.765056 0.333001 0.063820 Li\n0.331981 0.901851 0.063920 Li\n0.665152 0.236606 0.438035 Li\n0.334630 0.763671 0.562162 Li\n0.668071 0.098417 0.936124 Li\n0.234741 0.667129 0.936094 Li\n0.335919 0.332467 0.119456 Li\n0.099553 0.664752 0.439081 Li\n0.237112 0.098556 0.437866 Li\n0.098863 0.233466 0.936975 Li\n0.999952 0.000260 0.999954 Li\n0.999809 0.000284 0.500089 Li\n0.565238 0.435544 0.251026 V\n0.435230 0.564233 0.748627 V\n0.564051 0.001302 0.748401 V\n0.435818 0.998779 0.251617 V\n0.998960 0.564520 0.251279 V\n0.000950 0.435528 0.748642 V\n0.911356 0.774691 0.843598 P\n0.773440 0.912120 0.343716 P\n0.913166 0.314171 0.344001 P\n0.667804 0.664809 0.125234 P\n0.667396 0.667485 0.625216 P\n0.776366 0.314307 0.843855 P\n0.685612 0.226825 0.655336 P\n0.314849 0.910124 0.844550 P\n0.685051 0.089959 0.155583 P\n0.314795 0.772977 0.344601 P\n0.223726 0.685647 0.156195 P\n0.332971 0.332487 0.374490 P\n0.332154 0.334950 0.875024 P\n0.086749 0.686044 0.655931 P\n0.226430 0.087941 0.656242 P\n0.088713 0.225341 0.156404 P\n0.993933 0.774469 0.566650 O\n0.921788 0.747951 0.342401 O\n0.775649 0.996942 0.066369 O\n0.748986 0.920674 0.845575 O\n0.895205 0.626443 0.831731 O\n0.817631 0.667994 0.167133 O\n0.906613 0.472251 0.330402 O\n0.996031 0.230871 0.066446 O\n0.924781 0.329665 0.843918 O\n0.678985 0.809302 0.665700 O\n0.625573 0.902578 0.333361 O\n0.816736 0.512942 0.671696 O\n0.675275 0.665652 0.015638 O\n0.676550 0.656579 0.517380 O\n0.675706 0.513118 0.162018 O\n0.478803 0.890686 0.835069 O\n0.517267 0.810981 0.161953 O\n0.751503 0.329799 0.345049 O\n0.791641 0.210119 0.750854 O\n0.777831 0.227342 0.566801 O\n0.776809 0.223064 0.933275 O\n0.631787 0.478497 0.835720 O\n0.515923 0.675214 0.665729 O\n0.671718 0.251736 0.155062 O\n0.471840 0.624708 0.332540 O\n0.327032 0.921431 0.344835 O\n0.790407 0.000079 0.249006 O\n0.777278 0.001787 0.432745 O\n0.222359 0.998487 0.567213 O\n0.673224 0.078503 0.655232 O\n0.527781 0.375338 0.667227 O\n0.327880 0.748642 0.845106 O\n0.483683 0.324775 0.334328 O\n0.368555 0.521455 0.164589 O\n0.223495 0.776906 0.066705 O\n0.222335 0.772332 0.433208 O\n0.208381 0.789845 0.249160 O\n0.248129 0.670678 0.654706 O\n0.483137 0.189136 0.838136 O\n0.521281 0.109314 0.164845 O\n0.323473 0.487394 0.838117 O\n0.323851 0.334190 0.984291 O\n0.324654 0.342402 0.482647 O\n0.183737 0.486794 0.328704 O\n0.374587 0.097365 0.666598 O\n0.321200 0.190745 0.334340 O\n0.075495 0.670133 0.156096 O\n0.999308 0.791274 0.750687 O\n0.003813 0.769071 0.933564 O\n0.093746 0.527552 0.669673 O\n0.182061 0.331798 0.832555 O\n0.104814 0.373388 0.168283 O\n0.250967 0.079354 0.154663 O\n0.224434 0.003169 0.933637 O\n0.209357 0.000106 0.751039 O\n0.078178 0.252214 0.657443 O\n0.005915 0.225184 0.433322 O\n0.000474 0.208906 0.249300 O\n",
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"elements": [
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],
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"formula_full": "Li16 V6 P16 O58",
"formula_reduced": "Li8V3P8O29",
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"energy": -718.3709887900001,
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"energy_uncorrected": -668.32498879,
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"updated_at": "2021-11-28T01:35:36.927000Z",
"spacegroup": 2
},
{
"id": "mp-755068",
"created_at": "2022-09-04T14:42:59.056664Z",
"structure_string": "Li6 Mn2 P2 C2 O14\n1.0\n5.076806 0.000000 0.000000\n-0.627512 6.772613 0.000000\n-0.366588 -0.847161 8.744363\nLi Mn P C O\n6 2 2 2 14\ndirect\n0.135257 0.589998 0.265923 Li\n0.237732 0.951000 0.301116 Li\n0.460974 0.285468 0.247972 Li\n0.539026 0.714532 0.752028 Li\n0.762268 0.049000 0.698884 Li\n0.864743 0.410002 0.734077 Li\n0.681763 0.767430 0.131417 Mn\n0.318237 0.232570 0.868583 Mn\n0.846453 0.260103 0.081114 P\n0.153547 0.739897 0.918886 P\n0.718193 0.778884 0.439517 C\n0.281807 0.221116 0.560483 C\n0.260871 0.214601 0.414289 O\n0.488840 0.753782 0.364129 O\n0.927042 0.796275 0.358461 O\n0.762307 0.452706 0.169012 O\n0.702591 0.086661 0.157121 O\n0.154169 0.264323 0.092283 O\n0.247097 0.752351 0.091683 O\n0.752903 0.247649 0.908317 O\n0.845831 0.735677 0.907717 O\n0.237693 0.547294 0.830988 O\n0.297409 0.913339 0.842879 O\n0.072958 0.203725 0.641539 O\n0.511160 0.246218 0.635871 O\n0.739129 0.785399 0.585711 O\n",
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"density": 2.548762892222596,
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"volume": 300.65955191125806,
"volume_molar": 6.9639005478773965,
"formula_full": "Li6 Mn2 P2 C2 O14",
"formula_reduced": "Li3MnPCO7",
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},
{
"id": "mp-1305214",
"created_at": "2022-09-04T14:44:20.639267Z",
"structure_string": "Li2 Cr2 Co4 O12\n1.0\n0.636648 2.830477 -0.027622\n-7.283105 3.114463 5.841026\n4.376003 -2.558282 5.760662\nLi Cr Co O\n2 2 4 12\ndirect\n0.663795 0.250143 0.582235 Li\n0.665774 0.749503 0.086275 Li\n0.680008 0.499242 0.831896 Cr\n0.666952 0.000098 0.334082 Cr\n0.337360 0.992623 0.670094 Co\n0.996487 0.008045 0.998006 Co\n0.338792 0.487855 0.167117 Co\n0.979509 0.510230 0.498935 Co\n0.504949 0.102172 0.108211 O\n0.492393 0.603989 0.609868 O\n0.829725 0.898485 0.560181 O\n0.899878 0.390157 0.045307 O\n0.189257 0.103886 0.470876 O\n0.199731 0.603698 0.966553 O\n0.143923 0.896765 0.196825 O\n0.149095 0.397014 0.695797 O\n0.844905 0.096211 0.778916 O\n0.789893 0.599964 0.283780 O\n0.488948 0.904693 0.889047 O\n0.471958 0.405225 0.392660 O\n",
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],
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"volume": 211.89963057050014,
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"formula_full": "Li2 Cr2 Co4 O12",
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{
"id": "mp-818638",
"created_at": "2022-09-04T14:42:46.518585Z",
"structure_string": "Nd2 Fe2 C12 N12 O10\n1.0\n13.183702 0.000000 0.000000\n0.000000 7.446484 0.000000\n0.000000 3.720079 7.032354\nNd Fe C N O\n2 2 12 12 10\ndirect\n0.250000 0.322444 0.354070 Nd\n0.750000 0.677556 0.645930 Nd\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.418337 0.756669 0.116177 C\n0.418440 0.125708 0.117448 C\n0.419545 0.117524 0.766386 C\n0.918337 0.243331 0.883823 C\n0.918440 0.874292 0.882552 C\n0.919545 0.882476 0.233614 C\n0.581663 0.243331 0.883823 C\n0.581560 0.874292 0.882552 C\n0.580455 0.882476 0.233614 C\n0.081663 0.756669 0.116177 C\n0.081560 0.125708 0.117448 C\n0.080455 0.117524 0.766386 C\n0.367230 0.611908 0.189474 N\n0.367503 0.196168 0.191647 N\n0.371126 0.187572 0.626755 N\n0.867230 0.388092 0.810526 N\n0.867503 0.803832 0.808353 N\n0.871126 0.812428 0.373245 N\n0.632770 0.388092 0.810526 N\n0.632497 0.803832 0.808353 N\n0.628874 0.812428 0.373245 N\n0.132770 0.611908 0.189474 N\n0.132497 0.196168 0.191647 N\n0.128874 0.187572 0.626755 N\n0.250000 0.580321 0.836636 O\n0.250000 0.890695 0.513600 O\n0.250000 0.601466 0.510608 O\n0.750000 0.419679 0.163364 O\n0.750000 0.109305 0.486400 O\n0.750000 0.398534 0.489392 O\n0.332756 0.633825 0.730434 O\n0.832756 0.366175 0.269566 O\n0.667244 0.366175 0.269566 O\n0.167244 0.633825 0.730434 O\n",
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"elements": [
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"N",
"O"
],
"chemical_system": "C-Fe-N-Nd-O",
"density": 2.098281936457857,
"density_atomic": 0.055042003505307815,
"volume": 690.3818462265019,
"volume_molar": 10.940991200328078,
"formula_full": "Nd2 Fe2 C12 N12 O10",
"formula_reduced": "NdFeC6N6O5",
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"energy": -274.75305937,
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}
]
}