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{
"id": "mp-8308",
"created_at": "2022-09-04T14:41:13.542723Z",
"structure_string": "Ca3 Ni7 B2\n1.0\n7.244837 -2.567028 0.000000\n7.244837 2.567028 0.000000\n6.335274 0.000000 4.352194\nCa Ni B\n3 7 2\ndirect\n0.644846 0.644846 0.644846 Ca\n0.355154 0.355154 0.355154 Ca\n0.500000 0.500000 0.500000 Ca\n0.571959 0.061144 0.061144 Ni\n0.061144 0.061144 0.571959 Ni\n0.061144 0.571959 0.061144 Ni\n0.938856 0.428041 0.938856 Ni\n0.938856 0.938856 0.428041 Ni\n0.428041 0.938856 0.938856 Ni\n0.000000 0.000000 0.000000 Ni\n0.830937 0.830937 0.830937 B\n0.169063 0.169063 0.169063 B\n",
"nsites": 12,
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"volume": 161.88159178471153,
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"formula_full": "Ca3 Ni7 B2",
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"updated_at": "2021-11-28T01:35:18.280000Z",
"spacegroup": 166
},
{
"id": "mp-8310",
"created_at": "2022-09-04T14:48:11.377866Z",
"structure_string": "Li1 Ni2 P2\n1.0\n-1.885165 1.885165 4.572779\n1.885165 -1.885165 4.572779\n1.885165 1.885165 -4.572779\nLi Ni P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.381655 0.381655 0.000000 P\n0.618345 0.618345 0.000000 P\n",
"nsites": 5,
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"elements": [
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"density": 4.758449721468775,
"density_atomic": 0.07691854566837494,
"volume": 65.00382913578343,
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"formula_full": "Li1 Ni2 P2",
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"formula_anonymous": "AB2C2",
"energy": -27.31384446,
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"updated_at": "2021-11-28T01:38:33.851000Z",
"spacegroup": 139
},
{
"id": "mp-831046",
"created_at": "2022-09-04T14:39:13.983413Z",
"structure_string": "Li4 Mn4 P4 H8 O20\n1.0\n0.000005 -0.000037 4.736688\n5.839866 8.210455 -0.000057\n-5.842973 8.212749 -0.000069\nLi Mn P H O\n4 4 4 8 20\ndirect\n0.093184 0.213425 0.212667 Li\n0.093539 0.713375 0.713017 Li\n0.593205 0.536582 0.037348 Li\n0.593532 0.036598 0.536983 Li\n0.020653 0.987173 0.986107 Mn\n0.520681 0.762850 0.263895 Mn\n0.021165 0.487184 0.486365 Mn\n0.521193 0.262808 0.763627 Mn\n0.599426 0.113018 0.113312 P\n0.599985 0.613085 0.613558 P\n0.099445 0.637013 0.136692 P\n0.099978 0.136894 0.636438 P\n0.558522 0.462087 0.329359 H\n0.557209 0.961841 0.829316 H\n0.058572 0.287916 0.920640 H\n0.057244 0.788136 0.420684 H\n0.057104 0.420258 0.787687 H\n0.056873 0.920303 0.287582 H\n0.556860 0.829695 0.962434 H\n0.557035 0.329730 0.462293 H\n0.273441 0.105495 0.105278 O\n0.273986 0.605415 0.605522 O\n0.773464 0.644525 0.144731 O\n0.773963 0.144564 0.644473 O\n0.691680 0.202920 0.202087 O\n0.692109 0.702987 0.702372 O\n0.191704 0.547125 0.047903 O\n0.192114 0.046992 0.547621 O\n0.685697 0.390879 0.391243 O\n0.684974 0.890760 0.891032 O\n0.185751 0.359112 0.858745 O\n0.184994 0.859233 0.358977 O\n0.727813 0.171474 0.960114 O\n0.728396 0.671643 0.460267 O\n0.227839 0.578548 0.289887 O\n0.228383 0.078335 0.789739 O\n0.227214 0.790129 0.077171 O\n0.228129 0.289982 0.576962 O\n0.728129 0.460006 0.673027 O\n0.727213 0.959906 0.172845 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.556010541501536,
"density_atomic": 0.08802559000774945,
"volume": 454.41331317948044,
"volume_molar": 6.841352337961985,
"formula_full": "Li4 Mn4 P4 H8 O20",
"formula_reduced": "LiMnPH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -277.59643591,
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"updated_at": "2021-11-28T01:34:28.961000Z",
"spacegroup": 31
},
{
"id": "mp-831055",
"created_at": "2022-09-04T14:44:12.332799Z",
"structure_string": "Li4 Cr4 P8 O28\n1.0\n8.449545 0.000000 0.000000\n0.000000 6.999415 0.000000\n0.000000 3.471975 8.505885\nLi Cr P O\n4 4 8 28\ndirect\n0.572674 0.200668 0.904606 Li\n0.072674 0.799332 0.595394 Li\n0.927326 0.200668 0.404606 Li\n0.427326 0.799332 0.095394 Li\n0.933696 0.303454 0.816358 Cr\n0.433696 0.696546 0.683642 Cr\n0.566304 0.303454 0.316358 Cr\n0.066304 0.696546 0.183642 Cr\n0.717854 0.527026 0.533567 P\n0.217854 0.472974 0.966433 P\n0.734365 0.936093 0.241866 P\n0.234365 0.063907 0.258134 P\n0.765635 0.936093 0.741866 P\n0.265635 0.063907 0.758134 P\n0.782146 0.527026 0.033567 P\n0.282146 0.472974 0.466433 P\n0.580579 0.494292 0.649648 O\n0.880156 0.520873 0.614063 O\n0.777008 0.375058 0.948462 O\n0.277008 0.624942 0.551538 O\n0.380156 0.479127 0.885937 O\n0.689886 0.753112 0.408329 O\n0.080579 0.505708 0.850352 O\n0.241256 0.875683 0.208814 O\n0.899179 0.884532 0.195065 O\n0.607687 0.955216 0.122991 O\n0.810114 0.753112 0.908329 O\n0.107687 0.044784 0.377009 O\n0.258744 0.875683 0.708814 O\n0.600821 0.884532 0.695065 O\n0.399179 0.115468 0.304935 O\n0.741256 0.124317 0.291186 O\n0.892313 0.955216 0.622991 O\n0.189886 0.246888 0.091671 O\n0.392313 0.044784 0.877009 O\n0.100821 0.115468 0.804935 O\n0.758744 0.124317 0.791186 O\n0.919421 0.494292 0.149648 O\n0.310114 0.246888 0.591671 O\n0.619844 0.520873 0.114063 O\n0.722992 0.375058 0.448462 O\n0.222992 0.624942 0.051538 O\n0.119844 0.479127 0.385937 O\n0.419421 0.505708 0.350352 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.07487523063483,
"density_atomic": 0.08746576574075442,
"volume": 503.05396205430264,
"volume_molar": 6.885140384924339,
"formula_full": "Li4 Cr4 P8 O28",
"formula_reduced": "LiCrP2O7",
"formula_anonymous": "ABC2D7",
"energy": -342.37303502,
"energy_per_atom": -7.781205341363636,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:27.672000Z",
"spacegroup": 14
},
{
"id": "mp-831073",
"created_at": "2022-09-04T14:44:26.730229Z",
"structure_string": "Li4 Fe4 P4 H8 O20\n1.0\n5.086117 0.000000 0.000000\n0.000000 8.215057 0.000000\n0.000000 0.000000 11.021358\nLi Fe P H O\n4 4 4 8 20\ndirect\n0.260032 0.677291 0.184758 Li\n0.760032 0.177291 0.315242 Li\n0.260032 0.822709 0.684758 Li\n0.760032 0.322709 0.815242 Li\n0.754321 0.868867 0.120146 Fe\n0.254321 0.368867 0.379854 Fe\n0.754321 0.631133 0.620146 Fe\n0.254321 0.131133 0.879854 Fe\n0.257087 0.079109 0.173181 P\n0.757087 0.579109 0.326819 P\n0.257087 0.420891 0.673181 P\n0.757087 0.920891 0.826819 P\n0.590773 0.454062 0.016678 H\n0.823611 0.329690 0.043454 H\n0.323611 0.829690 0.456546 H\n0.090773 0.954062 0.483322 H\n0.590773 0.045938 0.516678 H\n0.823611 0.170310 0.543454 H\n0.323611 0.670310 0.956546 H\n0.090773 0.545938 0.983322 H\n0.257891 0.589473 0.014605 O\n0.189523 0.172555 0.055099 O\n0.140631 0.903531 0.167455 O\n0.559855 0.064115 0.191795 O\n0.636709 0.672695 0.217575 O\n0.136709 0.172695 0.282425 O\n0.059855 0.564115 0.308205 O\n0.640631 0.403531 0.332545 O\n0.689523 0.672555 0.444901 O\n0.757891 0.089473 0.485395 O\n0.257891 0.910527 0.514605 O\n0.189523 0.327445 0.555099 O\n0.140631 0.596469 0.667455 O\n0.559855 0.435885 0.691795 O\n0.636709 0.827305 0.717575 O\n0.136709 0.327305 0.782425 O\n0.059855 0.935885 0.808205 O\n0.640631 0.096469 0.832545 O\n0.689523 0.827445 0.944901 O\n0.757891 0.410527 0.985395 O\n",
"nsites": 40,
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"elements": [
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"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P",
"density": 2.535294021500622,
"density_atomic": 0.08686162588794379,
"volume": 460.5025474839968,
"volume_molar": 6.933027903218032,
"formula_full": "Li4 Fe4 P4 H8 O20",
"formula_reduced": "LiFePH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -272.96744893,
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"updated_at": "2021-11-28T01:36:39.145000Z",
"spacegroup": 33
},
{
"id": "mp-831074",
"created_at": "2022-09-04T14:40:10.726257Z",
"structure_string": "Li4 Cr2 P10 O30\n1.0\n5.544708 3.794818 0.000000\n-5.544708 3.794818 0.000000\n0.000000 2.868737 13.183124\nLi Cr P O\n4 2 10 30\ndirect\n0.770376 0.267708 0.723384 Li\n0.267708 0.770376 0.223384 Li\n0.188827 0.472833 0.564687 Li\n0.472833 0.188827 0.064687 Li\n0.182642 0.914253 0.777448 Cr\n0.914253 0.182642 0.277448 Cr\n0.341430 0.958984 0.529798 P\n0.707467 0.584650 0.557193 P\n0.621775 0.810445 0.831134 P\n0.958984 0.341430 0.029798 P\n0.584650 0.707467 0.057193 P\n0.810445 0.621775 0.331134 P\n0.821795 0.085867 0.527795 P\n0.085867 0.821795 0.027795 P\n0.234778 0.423190 0.828036 P\n0.423190 0.234778 0.328036 P\n0.856997 0.853292 0.798273 O\n0.853292 0.856997 0.298273 O\n0.820271 0.520155 0.635336 O\n0.520155 0.820271 0.135336 O\n0.791290 0.843306 0.540540 O\n0.843306 0.791290 0.040540 O\n0.565581 0.827095 0.946560 O\n0.827095 0.565581 0.446560 O\n0.529677 0.957035 0.771760 O\n0.957035 0.529677 0.271760 O\n0.763157 0.307188 0.982624 O\n0.307188 0.763157 0.482624 O\n0.193058 0.918374 0.918656 O\n0.468762 0.479720 0.566801 O\n0.918374 0.193058 0.418656 O\n0.489620 0.559700 0.824579 O\n0.479720 0.468762 0.066801 O\n0.559700 0.489620 0.324579 O\n0.942581 0.196573 0.603971 O\n0.196573 0.942581 0.103971 O\n0.581884 0.080668 0.550902 O\n0.080668 0.581884 0.050902 O\n0.132444 0.579970 0.790226 O\n0.579970 0.132444 0.290226 O\n0.144845 0.321831 0.946271 O\n0.321831 0.144845 0.446271 O\n0.221650 0.240539 0.770906 O\n0.240539 0.221650 0.270906 O\n0.200206 0.940292 0.628921 O\n0.940292 0.200206 0.128921 O\n",
"nsites": 46,
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"elements": [
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"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.7581321874091254,
"density_atomic": 0.08291629101653535,
"volume": 554.77638273553,
"volume_molar": 7.262916232949991,
"formula_full": "Li4 Cr2 P10 O30",
"formula_reduced": "Li2Cr(PO3)5",
"formula_anonymous": "AB2C5D15",
"energy": -347.20035192,
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"updated_at": "2021-11-28T01:34:48.021000Z",
"spacegroup": 9
},
{
"id": "mp-831077",
"created_at": "2022-09-04T14:46:41.979321Z",
"structure_string": "Li12 Mn4 B8 S2 O32\n1.0\n0.000000 6.632109 6.632109\n6.632109 0.000000 6.632109\n6.632109 6.632109 0.000000\nLi Mn B S O\n12 4 8 2 32\ndirect\n0.529993 0.970007 0.970007 Li\n0.529993 0.529993 0.970007 Li\n0.279993 0.279993 0.720007 Li\n0.970007 0.529993 0.529993 Li\n0.720007 0.279993 0.720007 Li\n0.279993 0.720007 0.279993 Li\n0.529993 0.970007 0.529993 Li\n0.970007 0.529993 0.970007 Li\n0.279993 0.720007 0.720007 Li\n0.720007 0.279993 0.279993 Li\n0.720007 0.720007 0.279993 Li\n0.970007 0.970007 0.529993 Li\n0.125000 0.625000 0.125000 Mn\n0.625000 0.125000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.125000 0.125000 0.125000 Mn\n0.274934 0.908355 0.908355 B\n0.341645 0.341645 0.975066 B\n0.341645 0.341645 0.341645 B\n0.908355 0.274934 0.908355 B\n0.341645 0.975066 0.341645 B\n0.908355 0.908355 0.908355 B\n0.975066 0.341645 0.341645 B\n0.908355 0.908355 0.274934 B\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.565209 0.565209 0.304372 O\n0.565209 0.565209 0.565209 O\n0.565209 0.304372 0.565209 O\n0.204963 0.497416 0.325581 O\n0.304372 0.565209 0.565209 O\n0.497416 0.204963 0.972040 O\n0.972040 0.325581 0.497416 O\n0.325581 0.497416 0.972040 O\n0.277960 0.045037 0.924419 O\n0.045037 0.277960 0.752584 O\n0.497416 0.325581 0.204963 O\n0.204963 0.325581 0.972040 O\n0.277960 0.752584 0.045037 O\n0.924419 0.045037 0.752584 O\n0.497416 0.972040 0.325581 O\n0.325581 0.972040 0.204963 O\n0.924419 0.277960 0.045037 O\n0.325581 0.204963 0.497416 O\n0.752584 0.277960 0.924419 O\n0.972040 0.497416 0.204963 O\n0.045037 0.924419 0.277960 O\n0.752584 0.924419 0.045037 O\n0.204963 0.972040 0.497416 O\n0.972040 0.204963 0.325581 O\n0.924419 0.752584 0.277960 O\n0.277960 0.924419 0.752584 O\n0.752584 0.045037 0.277960 O\n0.945628 0.684791 0.684791 O\n0.045037 0.752584 0.924419 O\n0.684791 0.945628 0.684791 O\n0.684791 0.684791 0.684791 O\n0.684791 0.684791 0.945628 O\n",
"nsites": 58,
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"elements": [
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],
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"density": 2.7484049590073343,
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"volume": 583.4249015680673,
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"formula_full": "Li12 Mn4 B8 S2 O32",
"formula_reduced": "Li6Mn2B4SO16",
"formula_anonymous": "AB2C4D6E16",
"energy": -418.1515514,
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"spacegroup": 203
},
{
"id": "mp-8311",
"created_at": "2022-09-04T14:41:16.424370Z",
"structure_string": "Si3 Ni1 P4\n1.0\n-2.601708 2.601708 5.214804\n2.601708 -2.601708 5.214804\n2.601708 2.601708 -5.214804\nSi Ni P\n3 1 4\ndirect\n0.750000 0.250000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.250000 0.750000 0.500000 Si\n0.000000 0.000000 0.000000 Ni\n0.123129 0.639564 0.000000 P\n0.639564 0.123129 0.000000 P\n0.876871 0.876871 0.516435 P\n0.360436 0.360436 0.483565 P\n",
"nsites": 8,
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"elements": [
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"Ni",
"P"
],
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"density": 3.138289446935509,
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"volume": 141.19362422466548,
"volume_molar": 10.628598493693518,
"formula_full": "Si3 Ni1 P4",
"formula_reduced": "Si3NiP4",
"formula_anonymous": "AB3C4",
"energy": -45.65244004,
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{
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{
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{
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}