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{
"id": "mp-21292",
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"structure_string": "Tm3 In1 C1\n1.0\n5.506619 0.000000 0.000000\n0.000000 5.506619 0.000000\n0.000000 0.000000 5.506619\nTm In C\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Tm\n0.500000 0.500000 0.000000 Tm\n0.000000 0.500000 0.500000 Tm\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 C\n",
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{
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"elements": [
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"formula_full": "Ca4 Mn4 As4 O20",
"formula_reduced": "CaMnAsO5",
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"updated_at": "2021-11-28T01:38:20.509000Z",
"spacegroup": 19
},
{
"id": "mp-30705",
"created_at": "2022-09-04T14:47:56.048451Z",
"structure_string": "Ti4 Ga3 Ni2\n1.0\n3.662640 -6.343878 0.000000\n3.662640 6.343878 0.000000\n0.000000 0.000000 2.820851\nTi Ga Ni\n4 3 2\ndirect\n0.366878 0.000000 0.000000 Ti\n0.000000 0.366878 0.000000 Ti\n0.633122 0.633122 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.313685 0.313685 0.500000 Ga\n0.000000 0.686315 0.500000 Ga\n0.686315 0.000000 0.500000 Ga\n0.333333 0.666667 0.500000 Ni\n0.666667 0.333333 0.500000 Ni\n",
"nsites": 9,
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"elements": [
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"Ga",
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],
"chemical_system": "Ga-Ni-Ti",
"density": 6.5620511568729105,
"density_atomic": 0.06865676090403444,
"volume": 131.08687158399192,
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"formula_full": "Ti4 Ga3 Ni2",
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"formula_anonymous": "A2B3C4",
"energy": -56.261019450000006,
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"updated_at": "2021-11-28T01:38:22.417000Z",
"spacegroup": 189
},
{
"id": "mp-1214733",
"created_at": "2022-09-04T14:47:56.110117Z",
"structure_string": "As2 H16 N2 O8\n1.0\n-4.406925 4.406925 4.076022\n4.406925 -4.406925 4.076022\n4.406925 4.406925 -4.076022\nAs H N O\n2 16 2 8\ndirect\n0.000000 0.000000 0.000000 As\n0.250000 0.750000 0.500000 As\n0.580305 0.178717 0.401412 H\n0.777305 0.178893 0.598588 H\n0.821107 0.419695 0.598413 H\n0.669695 0.571107 0.098413 H\n0.821283 0.222695 0.401587 H\n0.472695 0.571283 0.901587 H\n0.428893 0.527305 0.098588 H\n0.428717 0.330305 0.901412 H\n0.503587 0.648623 0.429268 H\n0.219355 0.074319 0.570732 H\n0.925681 0.496413 0.145036 H\n0.746413 0.675681 0.645036 H\n0.351377 0.780645 0.854964 H\n0.030645 0.101377 0.354964 H\n0.324319 0.969355 0.070732 H\n0.898623 0.253587 0.929268 H\n0.500000 0.500000 0.000000 N\n0.750000 0.250000 0.500000 N\n0.314402 0.076416 0.175492 O\n0.900925 0.138910 0.824508 O\n0.861090 0.685598 0.762014 O\n0.935598 0.611090 0.262014 O\n0.923584 0.099075 0.237986 O\n0.349075 0.673584 0.737986 O\n0.388910 0.650925 0.324508 O\n0.326416 0.064402 0.675492 O\n",
"nsites": 28,
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"elements": [
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"H",
"N",
"O"
],
"chemical_system": "As-H-N-O",
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"density_atomic": 0.08842808126535391,
"volume": 316.6414966754502,
"volume_molar": 6.810213083702261,
"formula_full": "As2 H16 N2 O8",
"formula_reduced": "AsH8NO4",
"formula_anonymous": "ABC4D8",
"energy": -145.31405187,
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"updated_at": "2021-11-28T01:38:21.534000Z",
"spacegroup": 122
},
{
"id": "mp-1186038",
"created_at": "2022-09-04T14:47:56.470099Z",
"structure_string": "Na6 Dy2\n1.0\n3.643706 -6.311085 0.000000\n3.643706 6.311085 0.000000\n0.000000 0.000000 5.848237\nNa Dy\n6 2\ndirect\n0.162964 0.325929 0.250000 Na\n0.674071 0.837036 0.250000 Na\n0.162964 0.837036 0.250000 Na\n0.837036 0.674071 0.750000 Na\n0.325929 0.162964 0.750000 Na\n0.837036 0.162964 0.750000 Na\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n",
"nsites": 8,
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"elements": [
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"Dy"
],
"chemical_system": "Dy-Na",
"density": 2.858052414313356,
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"volume": 268.96905491463815,
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"formula_full": "Na6 Dy2",
"formula_reduced": "Na3Dy",
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"updated_at": "2021-11-28T01:38:15.843000Z",
"spacegroup": 194
},
{
"id": "mp-1205196",
"created_at": "2022-09-04T14:47:56.005774Z",
"structure_string": "Li10 Ce10 Si8 N24\n1.0\n10.923721 0.000000 0.000000\n0.000000 10.923721 0.000000\n0.000000 0.000000 5.557899\nLi Ce Si N\n10 10 8 24\ndirect\n0.292594 0.888121 0.852283 Li\n0.207406 0.388121 0.852283 Li\n0.707406 0.111879 0.852283 Li\n0.792594 0.611879 0.852283 Li\n0.888121 0.707406 0.147717 Li\n0.611879 0.207406 0.147717 Li\n0.111879 0.292594 0.147717 Li\n0.388121 0.792594 0.147717 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.379426 0.617226 0.729321 Ce\n0.120574 0.117226 0.729321 Ce\n0.620574 0.382774 0.729321 Ce\n0.879426 0.882774 0.729321 Ce\n0.617226 0.620574 0.270679 Ce\n0.882774 0.120574 0.270679 Ce\n0.382774 0.379426 0.270679 Ce\n0.117226 0.879426 0.270679 Ce\n0.500000 0.000000 0.500000 Ce\n0.000000 0.500000 0.500000 Ce\n0.609707 0.766730 0.762248 Si\n0.890293 0.266730 0.762248 Si\n0.390293 0.233270 0.762248 Si\n0.109707 0.733270 0.762248 Si\n0.766730 0.390293 0.237752 Si\n0.733270 0.890293 0.237752 Si\n0.233270 0.609707 0.237752 Si\n0.266730 0.109707 0.237752 Si\n0.467439 0.833765 0.795949 N\n0.032561 0.333765 0.795949 N\n0.532561 0.166235 0.795949 N\n0.967439 0.666235 0.795949 N\n0.833765 0.532561 0.204051 N\n0.666235 0.032561 0.204051 N\n0.166235 0.467439 0.204051 N\n0.333765 0.967439 0.204051 N\n0.603564 0.605246 0.736900 N\n0.896436 0.105246 0.736900 N\n0.396436 0.394754 0.736900 N\n0.103564 0.894754 0.736900 N\n0.605246 0.396436 0.263100 N\n0.894754 0.896436 0.263100 N\n0.394754 0.603564 0.263100 N\n0.105246 0.103564 0.263100 N\n0.213883 0.713883 0.000000 N\n0.286117 0.213883 0.000000 N\n0.786117 0.286117 0.000000 N\n0.713883 0.786117 0.000000 N\n0.676028 0.823972 0.500000 N\n0.823972 0.323972 0.500000 N\n0.323972 0.176028 0.500000 N\n0.176028 0.676028 0.500000 N\n",
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"elements": [
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],
"chemical_system": "Ce-Li-N-Si",
"density": 5.08622842314427,
"density_atomic": 0.07840639649953227,
"volume": 663.2111960445753,
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"formula_full": "Li10 Ce10 Si8 N24",
"formula_reduced": "Li5Ce5(SiN3)4",
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"energy": -390.62192522,
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"spacegroup": 117
},
{
"id": "mp-1178013",
"created_at": "2022-09-04T14:47:56.051437Z",
"structure_string": "Li8 Mn4 H32 S8 O48\n1.0\n4.649872 10.956023 0.000000\n-4.649872 10.956023 0.000000\n0.000000 6.446417 10.800192\nLi Mn H S O\n8 4 32 8 48\ndirect\n0.993624 0.757626 0.190638 Li\n0.374588 0.354188 0.159348 Li\n0.645812 0.625412 0.340652 Li\n0.242374 0.006376 0.309362 Li\n0.757626 0.993624 0.690638 Li\n0.354188 0.374588 0.659348 Li\n0.625412 0.645812 0.840652 Li\n0.006376 0.242374 0.809362 Li\n0.000000 0.500000 0.500000 Mn\n0.749743 0.250257 0.250000 Mn\n0.500000 0.000000 0.000000 Mn\n0.250257 0.749743 0.750000 Mn\n0.988588 0.760004 0.458674 H\n0.271800 0.471611 0.447056 H\n0.640232 0.077644 0.455933 H\n0.027441 0.941377 0.324337 H\n0.443239 0.524341 0.324635 H\n0.184946 0.186849 0.490043 H\n0.685244 0.697949 0.492867 H\n0.595285 0.113344 0.335610 H\n0.886656 0.404715 0.164390 H\n0.302051 0.314756 0.007133 H\n0.760004 0.988588 0.958674 H\n0.813151 0.815054 0.009957 H\n0.471611 0.271800 0.947056 H\n0.077644 0.640232 0.955933 H\n0.941377 0.027441 0.824337 H\n0.524341 0.443239 0.824635 H\n0.475659 0.556761 0.175365 H\n0.058623 0.972559 0.175663 H\n0.922356 0.359768 0.044067 H\n0.528389 0.728200 0.052944 H\n0.186849 0.184946 0.990043 H\n0.239996 0.011412 0.041326 H\n0.697949 0.685244 0.992867 H\n0.113344 0.595285 0.835610 H\n0.404715 0.886656 0.664390 H\n0.314756 0.302051 0.507133 H\n0.815054 0.813151 0.509957 H\n0.556761 0.475659 0.675365 H\n0.972559 0.058623 0.675663 H\n0.359768 0.922356 0.544067 H\n0.728200 0.528389 0.552944 H\n0.011412 0.239996 0.541326 H\n0.242721 0.720326 0.480520 S\n0.475325 0.991598 0.296710 S\n0.008402 0.524675 0.203290 S\n0.720326 0.242721 0.980520 S\n0.279674 0.757279 0.019480 S\n0.991598 0.475325 0.796710 S\n0.524675 0.008402 0.703290 S\n0.757279 0.279674 0.519480 S\n0.077989 0.819900 0.462381 O\n0.330841 0.547697 0.484167 O\n0.917728 0.744363 0.455687 O\n0.251407 0.402513 0.449235 O\n0.624197 0.145695 0.371717 O\n0.982082 0.017918 0.250000 O\n0.518571 0.481429 0.250000 O\n0.325153 0.040752 0.399144 O\n0.004814 0.562871 0.303281 O\n0.610975 0.824588 0.340876 O\n0.510285 0.105935 0.252765 O\n0.728232 0.231413 0.098805 O\n0.219839 0.668346 0.126056 O\n0.331654 0.780161 0.373944 O\n0.768587 0.271768 0.401195 O\n0.894065 0.489715 0.247235 O\n0.175412 0.389025 0.159124 O\n0.437129 0.995186 0.196719 O\n0.959248 0.674847 0.100856 O\n0.819900 0.077989 0.962381 O\n0.547697 0.330841 0.984167 O\n0.744363 0.917728 0.955687 O\n0.402513 0.251407 0.949235 O\n0.854305 0.375803 0.128283 O\n0.145695 0.624197 0.871717 O\n0.597487 0.748593 0.050765 O\n0.255637 0.082272 0.044313 O\n0.017918 0.982082 0.750000 O\n0.481429 0.518571 0.750000 O\n0.452303 0.669159 0.015833 O\n0.180100 0.922011 0.037619 O\n0.040752 0.325153 0.899144 O\n0.562871 0.004814 0.803281 O\n0.824588 0.610975 0.840876 O\n0.105935 0.510285 0.752765 O\n0.231413 0.728232 0.598805 O\n0.668346 0.219839 0.626056 O\n0.780161 0.331654 0.873944 O\n0.271768 0.768587 0.901195 O\n0.489715 0.894065 0.747235 O\n0.389025 0.175412 0.659124 O\n0.995186 0.437129 0.696719 O\n0.674847 0.959248 0.600856 O\n0.375803 0.854305 0.628283 O\n0.748593 0.597487 0.550765 O\n0.082272 0.255637 0.544313 O\n0.669159 0.452303 0.515833 O\n0.922011 0.180100 0.537619 O\n",
"nsites": 100,
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"elements": [
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"density": 2.010047026862164,
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"volume": 1100.412221443768,
"volume_molar": 6.626837291558661,
"formula_full": "Li8 Mn4 H32 S8 O48",
"formula_reduced": "Li2MnH8(SO6)2",
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"spacegroup": 15
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{
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