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{
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"results": [
{
"id": "mp-776405",
"created_at": "2022-09-04T14:42:50.256950Z",
"structure_string": "Li12 Sb4 S14\n1.0\n7.578434 0.000000 0.000000\n0.000000 6.498628 0.000000\n0.000000 4.295769 11.932588\nLi Sb S\n12 4 14\ndirect\n0.792810 0.225530 0.145445 Li\n0.227480 0.227171 0.138455 Li\n0.517547 0.754234 0.148515 Li\n0.727480 0.772829 0.361545 Li\n0.292810 0.774470 0.354555 Li\n0.017547 0.245766 0.351485 Li\n0.982453 0.754234 0.648515 Li\n0.707190 0.225530 0.645445 Li\n0.272520 0.227171 0.638455 Li\n0.482453 0.245766 0.851485 Li\n0.772520 0.772829 0.861545 Li\n0.207190 0.774470 0.854555 Li\n0.002730 0.751634 0.127892 Sb\n0.502730 0.248366 0.372108 Sb\n0.497270 0.751634 0.627892 Sb\n0.997270 0.248366 0.872108 Sb\n0.000000 0.500000 0.000000 S\n0.759999 0.991427 0.004724 S\n0.012059 0.954501 0.262056 S\n0.512059 0.045499 0.237944 S\n0.267093 0.504299 0.242330 S\n0.767093 0.495701 0.257670 S\n0.259999 0.008573 0.495276 S\n0.740001 0.991427 0.504724 S\n0.500000 0.500000 0.500000 S\n0.232907 0.504299 0.742330 S\n0.732907 0.495701 0.757670 S\n0.487941 0.954501 0.762056 S\n0.987941 0.045499 0.737944 S\n0.240001 0.008573 0.995276 S\n",
"nsites": 30,
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"elements": [
"Li",
"Sb",
"S"
],
"chemical_system": "Li-S-Sb",
"density": 2.8799875664612924,
"density_atomic": 0.0510487907237144,
"volume": 587.6730785331549,
"volume_molar": 11.796833332630644,
"formula_full": "Li12 Sb4 S14",
"formula_reduced": "Li6Sb2S7",
"formula_anonymous": "A2B6C7",
"energy": -129.89325398,
"energy_per_atom": -4.329775132666667,
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"total_magnetization": 1.77e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.980000Z",
"spacegroup": 14
},
{
"id": "mp-1194949",
"created_at": "2022-09-04T14:42:50.320769Z",
"structure_string": "K4 Fe4 Ni4 P8 O32\n1.0\n14.639662 0.000000 0.000000\n0.000000 5.168164 0.000000\n0.000000 2.367517 9.021265\nK Fe Ni P O\n4 4 4 8 32\ndirect\n0.323653 0.187443 0.186795 K\n0.823653 0.812557 0.313205 K\n0.676347 0.812557 0.813205 K\n0.176347 0.187443 0.686795 K\n0.128781 0.772119 0.382520 Fe\n0.628781 0.227881 0.117480 Fe\n0.871219 0.227881 0.617480 Fe\n0.371219 0.772119 0.882520 Fe\n0.045147 0.242952 0.038869 Ni\n0.545147 0.757048 0.461131 Ni\n0.954853 0.757048 0.961131 Ni\n0.454853 0.242952 0.538869 Ni\n0.171646 0.743473 0.036382 P\n0.671646 0.256527 0.463618 P\n0.828354 0.256527 0.963618 P\n0.328354 0.743473 0.536382 P\n0.006350 0.307961 0.321423 P\n0.506350 0.692039 0.178577 P\n0.993650 0.692039 0.678577 P\n0.493650 0.307961 0.821423 P\n0.244748 0.882871 0.444645 O\n0.744748 0.117129 0.055355 O\n0.755252 0.117129 0.555355 O\n0.255252 0.882871 0.944645 O\n0.188964 0.764060 0.196778 O\n0.688964 0.235940 0.303222 O\n0.811036 0.235940 0.803222 O\n0.311036 0.764060 0.696778 O\n0.086357 0.916635 0.967875 O\n0.586357 0.083365 0.532125 O\n0.913643 0.083365 0.032125 O\n0.413643 0.916635 0.467875 O\n0.164764 0.449803 0.029106 O\n0.664764 0.550197 0.470894 O\n0.835236 0.550197 0.970894 O\n0.335236 0.449803 0.529106 O\n0.986989 0.507171 0.170746 O\n0.486989 0.492829 0.329254 O\n0.013011 0.492829 0.829254 O\n0.513011 0.507171 0.670746 O\n0.047394 0.057424 0.275279 O\n0.547394 0.942576 0.224721 O\n0.952606 0.942576 0.724721 O\n0.452606 0.057424 0.775279 O\n0.078989 0.412218 0.414091 O\n0.578989 0.587782 0.085909 O\n0.921011 0.587782 0.585909 O\n0.421011 0.412218 0.914091 O\n0.918633 0.224730 0.412405 O\n0.418633 0.775270 0.087595 O\n0.081367 0.775270 0.587595 O\n0.581367 0.224730 0.912405 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"K",
"Fe",
"Ni",
"P",
"O"
],
"chemical_system": "Fe-K-Ni-O-P",
"density": 3.343501013768373,
"density_atomic": 0.0761848412261041,
"volume": 682.5504806877859,
"volume_molar": 7.904644366360594,
"formula_full": "K4 Fe4 Ni4 P8 O32",
"formula_reduced": "KFeNi(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -385.38926723,
"energy_per_atom": -7.411332062115384,
"energy_above_hull": null,
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"energy_uncorrected": -344.21726723,
"band_gap": 2.4626,
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"is_magnetic": true,
"total_magnetization": 27.9988875,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.075000Z",
"spacegroup": 14
},
{
"id": "mp-1079656",
"created_at": "2022-09-04T14:42:50.339457Z",
"structure_string": "Tm2 Ag2 S4\n1.0\n-2.690420 2.690420 5.992292\n2.690420 -2.690420 5.992292\n2.690420 2.690420 -5.992292\nTm Ag S\n2 2 4\ndirect\n0.753844 0.253844 0.500000 Tm\n0.003844 0.003844 0.000000 Tm\n0.218890 0.718890 0.500000 Ag\n0.468890 0.468890 0.000000 Ag\n0.982607 0.482607 0.500000 S\n0.232607 0.232607 0.000000 S\n0.529169 0.029169 0.500000 S\n0.779169 0.779169 0.000000 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Tm",
"Ag",
"S"
],
"chemical_system": "Ag-S-Tm",
"density": 6.52610800064757,
"density_atomic": 0.04611018472364475,
"volume": 173.49746152497403,
"volume_molar": 13.060326685075973,
"formula_full": "Tm2 Ag2 S4",
"formula_reduced": "TmAgS2",
"formula_anonymous": "ABC2",
"energy": -43.58048472,
"energy_per_atom": -5.44756059,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -41.56848472,
"band_gap": 0.8188999999999997,
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"is_magnetic": false,
"total_magnetization": 0.0045461,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.981000Z",
"spacegroup": 109
},
{
"id": "mp-756579",
"created_at": "2022-09-04T14:42:50.356322Z",
"structure_string": "Li4 Al2 Co2 O8\n1.0\n5.463407 0.000000 0.000000\n0.000000 5.013078 0.000000\n0.000000 4.965768 6.347018\nLi Al Co O\n4 2 2 8\ndirect\n0.335502 0.257378 0.246276 Li\n0.830826 0.506521 0.996157 Li\n0.664498 0.257378 0.746276 Li\n0.169174 0.506521 0.496157 Li\n0.673726 0.751086 0.246416 Al\n0.326274 0.751086 0.746416 Al\n0.166870 0.998951 0.002801 Co\n0.833130 0.998951 0.502801 Co\n0.681707 0.380685 0.261132 O\n0.180848 0.647097 0.977082 O\n0.162699 0.079353 0.515347 O\n0.637978 0.867530 0.731888 O\n0.318293 0.380685 0.761132 O\n0.819152 0.647097 0.477082 O\n0.837301 0.079353 0.015347 O\n0.362022 0.867530 0.231888 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Al",
"Co",
"O"
],
"chemical_system": "Al-Co-Li-O",
"density": 3.129249704211288,
"density_atomic": 0.09204119231368135,
"volume": 173.83521005976473,
"volume_molar": 6.542875650150445,
"formula_full": "Li4 Al2 Co2 O8",
"formula_reduced": "Li2AlCoO4",
"formula_anonymous": "ABC2D4",
"energy": -106.44657545,
"energy_per_atom": -6.652910965625,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -97.67457545,
"band_gap": 1.7211,
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"total_magnetization": 8.0004781,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.092000Z",
"spacegroup": 7
},
{
"id": "mp-860958",
"created_at": "2022-09-04T14:42:50.380382Z",
"structure_string": "Li8 Mn8 P8 O32\n1.0\n10.292246 0.000000 0.000000\n0.000000 5.981211 0.000000\n0.000000 0.626170 10.077849\nLi Mn P O\n8 8 8 32\ndirect\n0.898243 0.858130 0.477793 Li\n0.601757 0.858130 0.977793 Li\n0.407712 0.628608 0.780074 Li\n0.092288 0.628608 0.280074 Li\n0.907712 0.371392 0.719926 Li\n0.592288 0.371392 0.219926 Li\n0.398243 0.141870 0.022207 Li\n0.101757 0.141870 0.522207 Li\n0.169176 0.878583 0.867969 Mn\n0.330824 0.878583 0.367969 Mn\n0.645313 0.626412 0.641454 Mn\n0.854687 0.626412 0.141454 Mn\n0.145313 0.373588 0.858546 Mn\n0.354687 0.373588 0.358546 Mn\n0.669176 0.121417 0.632031 Mn\n0.830824 0.121417 0.132031 Mn\n0.891879 0.870040 0.846912 P\n0.608121 0.870040 0.346912 P\n0.145669 0.625186 0.597528 P\n0.354331 0.625186 0.097528 P\n0.645669 0.374814 0.902472 P\n0.854331 0.374814 0.402472 P\n0.391879 0.129960 0.653088 P\n0.108121 0.129960 0.153088 P\n0.807685 0.879725 0.977050 O\n0.482598 0.919676 0.667577 O\n0.692315 0.879725 0.477050 O\n0.017402 0.919676 0.167577 O\n0.798467 0.861234 0.725633 O\n0.060212 0.832225 0.576943 O\n0.701533 0.861234 0.225633 O\n0.439788 0.832225 0.076943 O\n0.234628 0.651635 0.721683 O\n0.981710 0.659152 0.863847 O\n0.265372 0.651635 0.221683 O\n0.518290 0.659152 0.363847 O\n0.571152 0.596364 0.866657 O\n0.268697 0.598763 0.971416 O\n0.928848 0.596364 0.366657 O\n0.231303 0.598763 0.471416 O\n0.768697 0.401237 0.528584 O\n0.071152 0.403636 0.633343 O\n0.731303 0.401237 0.028584 O\n0.428848 0.403636 0.133343 O\n0.481710 0.340848 0.636153 O\n0.734628 0.348365 0.778317 O\n0.018290 0.340848 0.136153 O\n0.765372 0.348365 0.278317 O\n0.560212 0.167775 0.923057 O\n0.298467 0.138766 0.774367 O\n0.939788 0.167775 0.423057 O\n0.201533 0.138766 0.274367 O\n0.982598 0.080324 0.832423 O\n0.307685 0.120275 0.522950 O\n0.517402 0.080324 0.332423 O\n0.192315 0.120275 0.022950 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.358594761286952,
"density_atomic": 0.09026531433023817,
"volume": 620.3933417339293,
"volume_molar": 6.6716000544437595,
"formula_full": "Li8 Mn8 P8 O32",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -433.76063479,
"energy_per_atom": -7.74572562125,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:53.445000Z",
"spacegroup": 14
},
{
"id": "mp-20619",
"created_at": "2022-09-04T14:42:50.381134Z",
"structure_string": "Sb4 Rh4\n1.0\n3.916516 0.000000 0.000000\n0.000000 6.056949 0.000000\n0.000000 0.000000 6.423349\nSb Rh\n4 4\ndirect\n0.750000 0.803422 0.591535 Sb\n0.250000 0.196578 0.408465 Sb\n0.750000 0.303422 0.908465 Sb\n0.250000 0.696578 0.091535 Sb\n0.750000 0.993467 0.194283 Rh\n0.250000 0.006533 0.805717 Rh\n0.750000 0.493467 0.305717 Rh\n0.250000 0.506533 0.694283 Rh\n",
"nsites": 8,
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"elements": [
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"Rh"
],
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"density": 9.793324256214346,
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"volume": 152.37556927842707,
"volume_molar": 11.470339082247742,
"formula_full": "Sb4 Rh4",
"formula_reduced": "SbRh",
"formula_anonymous": "AB",
"energy": -50.70990805,
"energy_per_atom": -6.33873850625,
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"updated_at": "2021-11-28T01:35:53.718000Z",
"spacegroup": 62
},
{
"id": "mp-1215349",
"created_at": "2022-09-04T14:42:50.387893Z",
"structure_string": "Zr6 Ni2 O1\n1.0\n1.654817 5.424986 0.000000\n-1.654817 5.424986 0.000000\n0.000000 0.196591 9.008132\nZr Ni O\n6 2 1\ndirect\n0.634704 0.634704 0.943323 Zr\n0.365296 0.365296 0.056677 Zr\n0.633550 0.633550 0.558679 Zr\n0.366450 0.366450 0.441321 Zr\n0.071965 0.071965 0.253097 Zr\n0.928035 0.928035 0.746903 Zr\n0.762656 0.762656 0.251020 Ni\n0.237344 0.237344 0.748980 Ni\n0.000000 0.000000 0.500000 O\n",
"nsites": 9,
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"elements": [
"Zr",
"Ni",
"O"
],
"chemical_system": "Ni-O-Zr",
"density": 6.988931484862763,
"density_atomic": 0.055645388232438885,
"volume": 161.73847080382816,
"volume_molar": 10.822353749864483,
"formula_full": "Zr6 Ni2 O1",
"formula_reduced": "Zr6Ni2O",
"formula_anonymous": "AB2C6",
"energy": -71.36668664000001,
"energy_per_atom": -7.92963184888889,
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"updated_at": "2021-11-28T01:36:08.011000Z",
"spacegroup": 12
},
{
"id": "mp-1380415",
"created_at": "2022-09-04T14:42:50.257405Z",
"structure_string": "Mg20 Zn35\n1.0\n2.643390 12.883139 0.000000\n-2.643390 12.883139 0.000000\n0.000000 3.078217 13.801519\nMg Zn\n20 35\ndirect\n0.124406 0.124406 0.897541 Mg\n0.962722 0.962722 0.712750 Mg\n0.693404 0.693404 0.350294 Mg\n0.556500 0.556500 0.950970 Mg\n0.514718 0.514718 0.600688 Mg\n0.212690 0.212690 0.024251 Mg\n0.639805 0.639805 0.572406 Mg\n0.440561 0.440561 0.043600 Mg\n0.175777 0.175777 0.674802 Mg\n0.481033 0.481033 0.396000 Mg\n0.302676 0.302676 0.647245 Mg\n0.819392 0.819392 0.323714 Mg\n0.991317 0.991317 0.902742 Mg\n0.160106 0.160106 0.251420 Mg\n0.839894 0.839894 0.748580 Mg\n0.356066 0.356066 0.424044 Mg\n0.875594 0.875594 0.102459 Mg\n0.787310 0.787310 0.975749 Mg\n0.033274 0.033274 0.283608 Mg\n0.005024 0.005024 0.093089 Mg\n0.075822 0.075822 0.591705 Zn\n0.479684 0.479684 0.819828 Zn\n0.739570 0.739570 0.660740 Zn\n0.684584 0.174432 0.243961 Zn\n0.167196 0.654867 0.570679 Zn\n0.825568 0.315417 0.756039 Zn\n0.000000 0.500000 0.500000 Zn\n0.920186 0.920186 0.404869 Zn\n0.309663 0.309663 0.858603 Zn\n0.341408 0.830045 0.425501 Zn\n0.986763 0.474016 0.824505 Zn\n0.667748 0.667748 0.962978 Zn\n0.166651 0.166651 0.465664 Zn\n0.596194 0.596194 0.266806 Zn\n0.516616 0.516616 0.176016 Zn\n0.686762 0.686762 0.138175 Zn\n0.342039 0.867496 0.100649 Zn\n0.654867 0.167196 0.570679 Zn\n0.174432 0.684584 0.243961 Zn\n0.833349 0.833349 0.534336 Zn\n0.653382 0.128144 0.896896 Zn\n0.832804 0.345133 0.429321 Zn\n0.500000 0.000000 0.500000 Zn\n0.648038 0.648038 0.785369 Zn\n0.474016 0.986763 0.824505 Zn\n0.867496 0.342039 0.100649 Zn\n0.351962 0.351962 0.214631 Zn\n0.128144 0.653382 0.896896 Zn\n0.400032 0.400032 0.730229 Zn\n0.517085 0.014187 0.174092 Zn\n0.316118 0.818601 0.751870 Zn\n0.998430 0.998430 0.497282 Zn\n0.013237 0.525984 0.175495 Zn\n0.328355 0.328355 0.034989 Zn\n0.256753 0.256753 0.336741 Zn\n",
"nsites": 55,
"nelements": 2,
"elements": [
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"Zn"
],
"chemical_system": "Mg-Zn",
"density": 4.902721345064598,
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"volume": 940.0258976919101,
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"formula_full": "Mg20 Zn35",
"formula_reduced": "Mg4Zn7",
"formula_anonymous": "A4B7",
"energy": -82.09792303,
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"updated_at": "2021-11-28T01:35:53.642000Z",
"spacegroup": 1
},
{
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{
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{
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{
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}