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{
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"results": [
{
"id": "mp-774783",
"created_at": "2022-09-04T14:48:22.802775Z",
"structure_string": "Na4 Ni2 P2 C2 O14\n1.0\n6.811013 0.000000 0.000000\n0.000000 5.103164 0.000000\n0.000000 0.254126 8.716477\nNa Ni P C O\n4 2 2 2 14\ndirect\n0.014003 0.247143 0.256653 Na\n0.485997 0.247143 0.256653 Na\n0.514003 0.752857 0.743347 Na\n0.985997 0.752857 0.743347 Na\n0.750000 0.780486 0.348243 Ni\n0.250000 0.219514 0.651757 Ni\n0.250000 0.720996 0.417975 P\n0.750000 0.279004 0.582025 P\n0.750000 0.714707 0.073714 C\n0.250000 0.285293 0.926286 C\n0.250000 0.315569 0.067673 O\n0.750000 0.942210 0.136768 O\n0.750000 0.521789 0.175246 O\n0.065459 0.787123 0.323863 O\n0.434541 0.787123 0.323863 O\n0.750000 0.138984 0.426186 O\n0.250000 0.417857 0.458068 O\n0.750000 0.582143 0.541932 O\n0.250000 0.861016 0.573814 O\n0.565459 0.212877 0.676137 O\n0.934541 0.212877 0.676137 O\n0.250000 0.478211 0.824754 O\n0.250000 0.057790 0.863232 O\n0.750000 0.684431 0.932327 O\n",
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],
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"volume": 302.9648350948671,
"volume_molar": 7.602070342797824,
"formula_full": "Na4 Ni2 P2 C2 O14",
"formula_reduced": "Na2NiPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -165.51118585999998,
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"updated_at": "2021-11-28T01:39:24.866000Z",
"spacegroup": 11
},
{
"id": "mp-774642",
"created_at": "2022-09-04T14:48:22.084540Z",
"structure_string": "Na8 Mn4 P4 C4 O28\n1.0\n8.488747 0.000000 0.000000\n-2.112107 8.281869 0.000000\n-3.061335 -3.998659 8.910674\nNa Mn P C O\n8 4 4 4 28\ndirect\n0.247497 0.242004 0.240885 Na\n0.492193 0.006113 0.254542 Na\n0.981605 0.506574 0.248217 Na\n0.515547 0.010057 0.755344 Na\n0.994978 0.491117 0.750633 Na\n0.240682 0.245289 0.753203 Na\n0.760284 0.764028 0.754141 Na\n0.469948 0.701190 0.930346 Na\n0.935843 0.181466 0.351390 Mn\n0.451164 0.690949 0.349911 Mn\n0.557144 0.307499 0.649421 Mn\n0.059679 0.808354 0.644876 Mn\n0.191443 0.944220 0.421066 P\n0.688512 0.433636 0.420497 P\n0.312622 0.564901 0.576571 P\n0.809416 0.057287 0.579954 P\n0.767789 0.020952 0.070278 C\n0.277170 0.530573 0.074270 C\n0.721590 0.472834 0.924416 C\n0.224317 0.971999 0.924722 C\n0.295923 0.040515 0.065168 O\n0.799577 0.548623 0.061913 O\n0.422356 0.675269 0.145871 O\n0.917502 0.161696 0.146193 O\n0.698724 0.963532 0.150774 O\n0.221728 0.473984 0.162641 O\n0.271542 0.841139 0.326171 O\n0.087479 0.032160 0.334923 O\n0.774287 0.327123 0.331346 O\n0.573603 0.503047 0.324994 O\n0.167363 0.420343 0.425968 O\n0.559848 0.300923 0.457629 O\n0.067235 0.811951 0.459481 O\n0.660468 0.916944 0.428729 O\n0.339009 0.090345 0.574992 O\n0.447671 0.696639 0.543865 O\n0.943156 0.190341 0.546133 O\n0.834077 0.582262 0.571706 O\n0.236738 0.674225 0.675270 O\n0.418177 0.490602 0.677095 O\n0.736553 0.167170 0.678116 O\n0.917445 0.974909 0.669481 O\n0.769679 0.523997 0.827553 O\n0.282710 0.030129 0.837693 O\n0.572683 0.328490 0.852566 O\n0.077954 0.825566 0.848379 O\n0.698020 0.946932 0.927013 O\n0.207235 0.460367 0.932093 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.713271271530027,
"density_atomic": 0.07662292656090461,
"volume": 626.4443575102375,
"volume_molar": 7.859450206738361,
"formula_full": "Na8 Mn4 P4 C4 O28",
"formula_reduced": "Na2MnPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -354.91956329000004,
"energy_per_atom": -7.394157568541668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -329.01156329,
"band_gap": 0.6327999999999999,
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"is_magnetic": true,
"total_magnetization": 16.0048601,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:04.097000Z",
"spacegroup": 1
},
{
"id": "mp-774816",
"created_at": "2022-09-04T14:48:12.322975Z",
"structure_string": "Na12 Fe6 P6 C6 O42\n1.0\n8.986103 0.003813 -0.000216\n0.026455 5.257829 0.000116\n-0.000491 0.000457 19.671029\nNa Fe P C O\n12 6 6 6 42\ndirect\n0.079120 0.762316 0.079770 Na\n0.082460 0.763085 0.421356 Na\n0.084977 0.764106 0.746081 Na\n0.266812 0.250218 0.341213 Na\n0.265021 0.251533 0.828476 Na\n0.265666 0.249665 0.159472 Na\n0.738397 0.745652 0.499788 Na\n0.738541 0.745742 0.667297 Na\n0.735946 0.749161 0.995290 Na\n0.933035 0.247706 0.583813 Na\n0.905187 0.219796 0.250444 Na\n0.918712 0.236765 0.912960 Na\n0.353692 0.782185 0.250806 Fe\n0.340860 0.791139 0.584077 Fe\n0.347334 0.784138 0.920188 Fe\n0.652640 0.215648 0.086991 Fe\n0.651805 0.216469 0.414328 Fe\n0.651954 0.216567 0.753787 Fe\n0.423941 0.711412 0.749953 P\n0.423146 0.711760 0.417965 P\n0.423517 0.711886 0.083288 P\n0.577843 0.292009 0.250333 P\n0.575745 0.288676 0.917396 P\n0.574136 0.288729 0.583520 P\n0.059041 0.729781 0.583389 C\n0.069922 0.727959 0.249933 C\n0.065422 0.729446 0.915373 C\n0.934948 0.269505 0.417616 C\n0.934527 0.270861 0.081905 C\n0.935418 0.268983 0.749186 C\n0.074041 0.299742 0.087729 O\n0.074408 0.298422 0.411704 O\n0.074925 0.297438 0.755176 O\n0.121436 0.953223 0.583483 O\n0.132151 0.955847 0.250051 O\n0.126822 0.955226 0.912753 O\n0.146359 0.534382 0.583471 O\n0.167394 0.536377 0.250096 O\n0.157737 0.536222 0.912477 O\n0.323135 0.781706 0.355574 O\n0.321841 0.760434 0.020946 O\n0.324373 0.782354 0.145556 O\n0.325001 0.776371 0.812445 O\n0.324339 0.756032 0.480766 O\n0.325180 0.756212 0.686832 O\n0.430402 0.136627 0.250200 O\n0.433277 0.124618 0.583321 O\n0.432158 0.128539 0.913753 O\n0.469950 0.425961 0.411908 O\n0.468932 0.425595 0.088041 O\n0.471773 0.425391 0.754805 O\n0.526144 0.574507 0.250031 O\n0.535441 0.579651 0.583336 O\n0.529298 0.575033 0.921404 O\n0.567239 0.870960 0.079987 O\n0.567350 0.873142 0.747778 O\n0.566696 0.872483 0.419584 O\n0.674455 0.232086 0.187381 O\n0.674823 0.232384 0.312912 O\n0.673232 0.223025 0.980225 O\n0.675439 0.231051 0.520562 O\n0.676033 0.230583 0.646001 O\n0.677736 0.239638 0.855120 O\n0.841801 0.463675 0.079183 O\n0.842670 0.462870 0.420098 O\n0.843331 0.462739 0.746758 O\n0.873099 0.044994 0.079342 O\n0.873423 0.043904 0.420650 O\n0.873621 0.043484 0.746304 O\n0.915322 0.708008 0.583220 O\n0.931675 0.695309 0.249635 O\n0.925774 0.700857 0.921766 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Na-O-P",
"density": 2.752957362399912,
"density_atomic": 0.07746909736372964,
"volume": 929.4028515905978,
"volume_molar": 7.773603881977736,
"formula_full": "Na12 Fe6 P6 C6 O42",
"formula_reduced": "Na2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -523.27058915,
"energy_per_atom": -7.267647071527778,
"energy_above_hull": null,
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"energy_uncorrected": -480.88058915,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.240000Z",
"spacegroup": 1
},
{
"id": "mp-25456",
"created_at": "2022-09-04T14:48:09.867312Z",
"structure_string": "Li4 Cu2 P2 C2 O14\n1.0\n6.285432 0.000000 0.000000\n0.000000 5.016738 0.000000\n0.000000 0.418695 8.442756\nLi Cu P C O\n4 2 2 2 14\ndirect\n0.996084 0.776841 0.755685 Li\n0.003916 0.223159 0.244315 Li\n0.496084 0.223159 0.244315 Li\n0.503916 0.776841 0.755685 Li\n0.750000 0.789272 0.349180 Cu\n0.250000 0.210728 0.650820 Cu\n0.250000 0.714936 0.420896 P\n0.750000 0.285064 0.579104 P\n0.750000 0.732909 0.055231 C\n0.250000 0.267091 0.944769 C\n0.750000 0.531241 0.159414 O\n0.750000 0.965920 0.116260 O\n0.250000 0.468759 0.840586 O\n0.942526 0.174651 0.675534 O\n0.557474 0.174651 0.675534 O\n0.750000 0.185921 0.408050 O\n0.250000 0.814079 0.591950 O\n0.442526 0.825349 0.324466 O\n0.057474 0.825349 0.324466 O\n0.250000 0.403123 0.433284 O\n0.750000 0.703770 0.907561 O\n0.250000 0.296230 0.092439 O\n0.750000 0.596877 0.566716 O\n0.250000 0.034080 0.883740 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "C-Cu-Li-O-P",
"density": 2.8992780339856283,
"density_atomic": 0.09015097972242282,
"volume": 266.22006853277264,
"volume_molar": 6.680061357671682,
"formula_full": "Li4 Cu2 P2 C2 O14",
"formula_reduced": "Li2CuPCO7",
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"energy": -164.18818908,
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"updated_at": "2021-11-28T01:38:24.016000Z",
"spacegroup": 11
},
{
"id": "mp-1577040",
"created_at": "2022-09-04T14:48:13.125556Z",
"structure_string": "Li2 Mn2 P4 H2 O14\n1.0\n2.453007 5.839297 -0.079184\n0.484632 -0.954802 7.441774\n6.479140 -0.136686 0.715526\nLi Mn P H O\n2 2 4 2 14\ndirect\n0.399195 0.104197 0.169847 Li\n0.600714 0.895731 0.830314 Li\n0.270927 0.300447 0.708113 Mn\n0.729158 0.700237 0.291959 Mn\n0.247475 0.682690 0.326787 P\n0.752517 0.317231 0.673190 P\n0.880656 0.139443 0.281177 P\n0.119376 0.860572 0.718756 P\n0.204202 0.697300 0.975995 H\n0.795781 0.302610 0.023958 H\n0.079559 0.633364 0.215039 O\n0.920455 0.366539 0.784915 O\n0.117496 0.172473 0.090213 O\n0.882453 0.827468 0.909773 O\n0.441114 0.845296 0.179916 O\n0.558878 0.154622 0.820134 O\n0.359154 0.524796 0.398823 O\n0.640908 0.475181 0.601136 O\n0.705019 0.231826 0.194712 O\n0.294968 0.768090 0.805244 O\n0.083142 0.744083 0.546291 O\n0.916856 0.255836 0.453696 O\n0.227522 0.056918 0.586533 O\n0.772473 0.943048 0.413481 O\n",
"nsites": 24,
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"elements": [
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"H",
"O"
],
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"density": 2.810457062920007,
"density_atomic": 0.08575744266933014,
"volume": 279.85909156061206,
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"formula_full": "Li2 Mn2 P4 H2 O14",
"formula_reduced": "LiMnP2HO7",
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"energy": -178.31903654,
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"updated_at": "2021-11-28T01:38:35.825000Z",
"spacegroup": 2
},
{
"id": "mp-768094",
"created_at": "2022-09-04T14:48:12.992495Z",
"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n6.530567 0.000000 0.000000\n0.000000 10.363181 0.000000\n0.000000 5.281535 9.070580\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.260531 0.080266 0.577360 Na\n0.239469 0.080266 0.077360 Na\n0.486444 0.263506 0.741437 Na\n0.013556 0.263506 0.241437 Na\n0.986444 0.736494 0.758563 Na\n0.513556 0.736494 0.258563 Na\n0.760531 0.919734 0.922640 Na\n0.739469 0.919734 0.422640 Na\n0.753117 0.345494 0.935418 Fe\n0.746883 0.345494 0.435418 Fe\n0.253117 0.654506 0.564582 Fe\n0.246883 0.654506 0.064582 Fe\n0.251839 0.424230 0.933263 P\n0.248161 0.424230 0.433263 P\n0.751839 0.575770 0.566737 P\n0.748161 0.575770 0.066737 P\n0.756716 0.064645 0.602973 C\n0.743284 0.064645 0.102973 C\n0.256716 0.935355 0.897027 C\n0.243284 0.935355 0.397027 C\n0.262088 0.075716 0.813201 O\n0.237912 0.075716 0.313201 O\n0.733666 0.128670 0.958486 O\n0.766334 0.128670 0.458486 O\n0.739780 0.156999 0.653207 O\n0.760220 0.156999 0.153207 O\n0.061474 0.322469 0.961839 O\n0.438654 0.326194 0.946194 O\n0.061346 0.326194 0.446194 O\n0.438526 0.322469 0.461839 O\n0.742195 0.431944 0.719138 O\n0.757805 0.431944 0.219138 O\n0.248425 0.469091 0.554655 O\n0.251575 0.469091 0.054655 O\n0.748425 0.530909 0.945345 O\n0.751575 0.530909 0.445345 O\n0.242195 0.568056 0.780862 O\n0.257805 0.568056 0.280862 O\n0.561474 0.677531 0.538161 O\n0.938654 0.673806 0.553806 O\n0.938526 0.677531 0.038161 O\n0.561346 0.673806 0.053806 O\n0.239780 0.843001 0.846793 O\n0.260220 0.843001 0.346793 O\n0.233666 0.871330 0.541514 O\n0.266334 0.871330 0.041514 O\n0.762088 0.924284 0.686799 O\n0.737912 0.924284 0.186799 O\n",
"nsites": 48,
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"density": 2.77864583793202,
"density_atomic": 0.07819197925042469,
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"volume_molar": 7.701737208509519,
"formula_full": "Na8 Fe4 P4 C4 O28",
"formula_reduced": "Na2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -349.22133311,
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"updated_at": "2021-11-28T01:38:34.698000Z",
"spacegroup": 14
},
{
"id": "mp-867778",
"created_at": "2022-09-04T14:48:09.166476Z",
"structure_string": "Na8 Mn4 P4 C4 O28\n1.0\n6.761783 0.000000 0.000000\n0.134907 10.170192 0.000000\n0.113768 5.037384 9.070859\nNa Mn P C O\n8 4 4 4 28\ndirect\n0.015051 0.742953 0.252115 Na\n0.483382 0.744030 0.254052 Na\n0.006330 0.759149 0.741629 Na\n0.493322 0.760929 0.741513 Na\n0.986241 0.246583 0.265340 Na\n0.507053 0.249501 0.738145 Na\n0.996442 0.249917 0.742118 Na\n0.738372 0.084233 0.082463 Na\n0.748699 0.645502 0.068091 Mn\n0.750814 0.648460 0.564561 Mn\n0.261378 0.346948 0.428387 Mn\n0.254473 0.349118 0.936595 Mn\n0.248749 0.578304 0.065510 P\n0.250958 0.577671 0.565069 P\n0.752376 0.418032 0.439656 P\n0.751218 0.421847 0.934807 P\n0.749199 0.928824 0.903589 C\n0.751281 0.929212 0.396069 C\n0.248472 0.072069 0.597531 C\n0.247015 0.072366 0.098852 C\n0.246107 0.932275 0.675090 O\n0.246693 0.931368 0.170884 O\n0.746076 0.851111 0.050844 O\n0.748248 0.854177 0.542467 O\n0.748552 0.846077 0.840946 O\n0.747653 0.839459 0.337447 O\n0.061727 0.674844 0.050907 O\n0.436170 0.669201 0.055165 O\n0.063375 0.671524 0.552775 O\n0.437215 0.669177 0.553809 O\n0.252010 0.543811 0.431224 O\n0.748061 0.572601 0.294881 O\n0.250504 0.545661 0.930750 O\n0.751707 0.575876 0.791028 O\n0.241769 0.426576 0.209458 O\n0.756731 0.456477 0.067395 O\n0.250298 0.424768 0.711047 O\n0.758307 0.454013 0.574024 O\n0.565822 0.326439 0.462433 O\n0.939661 0.327281 0.449666 O\n0.569183 0.326728 0.945246 O\n0.933549 0.322151 0.948369 O\n0.251826 0.166383 0.650105 O\n0.237707 0.163288 0.153200 O\n0.248909 0.141530 0.452474 O\n0.258845 0.145668 0.951616 O\n0.752421 0.070749 0.841095 O\n0.757947 0.068413 0.321498 O\n",
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